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PUBCHEM-ZINC02042668

 MMsINC code: MMs02863698
Type: Neutral
Formula: C19H28ClN3
SMILES:   Clc1cc2nccc(NC(CCCCN(CC)CC)C)c2cc1
InChI:   InChI=1/C19H28ClN3/c1-4-23(5-2)13-7-6-8-15(3)22-18-11-12-21-19-14-16(20)9-10-17(18)19/h9-12,14-15H,4-8,13H2,1-3H3,(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.907 g/mol  logS: -3.989  SlogP: 5.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118528  Sterimol/B1: 2.2897  Sterimol/B2: 5.53466  Sterimol/B3: 6.41157
  Sterimol/B4: 6.60813  Sterimol/L: 16.4377 
 
 Surface and Volume Properties
  Accessible surface: 642.213  Positive charged surface: 425.52  Negative charged surface: 212.078  Volume: 346.25
  Hydrophobic surface: 553.109  Hydrophilic surface: 89.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs02863699
PUBCHEM-ZINC02042668