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NCID-ZINC01568057

 MMsINC code: MMs02229003
Type: Ionized
Formula: C22H21Cl2F3NO+
SMILES:   Clc1cc(Cl)cc2c1cc(c1c2cc(cc1)C(F)(F)F)C(O)CC1[NH2+]CCCC1
InChI:   InChI=1/C22H20Cl2F3NO/c23-13-8-17-16-7-12(22(25,26)27)4-5-15(16)19(11-18(17)20(24)9-13)21(29)10-14-3-1-2-6-28-14/h4-5,7-9,11,14,21,28-29H,1-3,6,10H2/p+1/t14-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.316 g/mol  logS: -8.13526  SlogP: 6.265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134262  Sterimol/B1: 2.6453  Sterimol/B2: 4.26724  Sterimol/B3: 4.53748
  Sterimol/B4: 9.61628  Sterimol/L: 15.18 
 
 Surface and Volume Properties
  Accessible surface: 636.45  Positive charged surface: 292.527  Negative charged surface: 323.73  Volume: 377.625
  Hydrophobic surface: 480.166  Hydrophilic surface: 156.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02229002
NCID-ZINC01568057