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NCID-ZINC01715741

 MMsINC code: MMs02341521
Type: Neutral
Formula: C21H31ClF3N7+2
SMILES:   Clc1ccc(NC(=[NH2+])Nc2nc(cc(n2)NCC[NH+](C(C)C)C(C)C)C)cc1C(F
)(F)F
InChI:   InChI=1/C21H29ClF3N7/c1-12(2)32(13(3)4)9-8-27-18-10-14(5)28-20(30-18)31-19(26)29-15-6-7-17(22)16(11-15)21(23,24)25/h6-7,10-13H,8-9H2,1-5H3,(H4,26,27,28,29,30,31)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.975 g/mol  logS: -6.32731  SlogP: 2.52142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028287  Sterimol/B1: 3.30796  Sterimol/B2: 4.38559  Sterimol/B3: 5.25548
  Sterimol/B4: 5.82585  Sterimol/L: 22.8405 
 
 Surface and Volume Properties
  Accessible surface: 783.144  Positive charged surface: 461.339  Negative charged surface: 321.805  Volume: 437.25
  Hydrophobic surface: 476.665  Hydrophilic surface: 306.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02341523
NCID-ZINC01715741


MMs02341522
NCID-ZINC01715741