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NCID-ZINC04748380

 MMsINC code: MMs02400336
Type: Neutral
Formula: C23H31ClN3+
SMILES:   Clc1cc2nc3c(cccc3)c(NCCC([NH+](C(C)C)C(C)C)C)c2cc1
InChI:   InChI=1/C23H30ClN3/c1-15(2)27(16(3)4)17(5)12-13-25-23-19-8-6-7-9-21(19)26-22-14-18(24)10-11-20(22)23/h6-11,14-17H,12-13H2,1-5H3,(H,25,26)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.975 g/mol  logS: -6.06217  SlogP: 4.9336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193573  Sterimol/B1: 4.40238  Sterimol/B2: 4.74377  Sterimol/B3: 4.82269
  Sterimol/B4: 7.75575  Sterimol/L: 14.6242 
 
 Surface and Volume Properties
  Accessible surface: 647.773  Positive charged surface: 385.128  Negative charged surface: 255.389  Volume: 405.125
  Hydrophobic surface: 531.281  Hydrophilic surface: 116.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02400337
NCID-ZINC04748380