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CHEMDIV-ZINC04712499

 MMsINC code: MMs00943516
Type: Neutral
Formula: C24H30ClN3O2
SMILES:   Clc1ccccc1CN1C(CCC1=O)C(=O)NCCN(Cc1ccccc1)C(C)C
InChI:   InChI=1/C24H30ClN3O2/c1-18(2)27(16-19-8-4-3-5-9-19)15-14-26-24(30)22-12-13-23(29)28(22)17-20-10-6-7-11-21(20)25/h3-11,18,22H,12-17H2,1-2H3,(H,26,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.976 g/mol  logS: -4.88462  SlogP: 4.3906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678672  Sterimol/B1: 2.79073  Sterimol/B2: 3.25505  Sterimol/B3: 4.14972
  Sterimol/B4: 8.15043  Sterimol/L: 18.8982 
 
 Surface and Volume Properties
  Accessible surface: 722.186  Positive charged surface: 437.302  Negative charged surface: 284.884  Volume: 423.25
  Hydrophobic surface: 616.592  Hydrophilic surface: 105.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00943517
CHEMDIV-ZINC04712499