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NCID-ZINC01590444

 MMsINC code: MMs02245400
Type: Neutral
Formula: C13H18ClN3O
SMILES:   Clc1ccc(cc1)C(=O)NCCN1CCNCC1
InChI:   InChI=1/C13H18ClN3O/c14-12-3-1-11(2-4-12)13(18)16-7-10-17-8-5-15-6-9-17/h1-4,15H,5-10H2,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.76 g/mol  logS: -2.07897  SlogP: 0.975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281417  Sterimol/B1: 2.51384  Sterimol/B2: 2.71065  Sterimol/B3: 3.52997
  Sterimol/B4: 5.15603  Sterimol/L: 17.3936 
 
 Surface and Volume Properties
  Accessible surface: 506.693  Positive charged surface: 335.247  Negative charged surface: 171.446  Volume: 257.25
  Hydrophobic surface: 432.384  Hydrophilic surface: 74.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs02245401
NCID-ZINC01590444