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PUBCHEM-ZINC02010735

 MMsINC code: MMs02848894
Type: Neutral
Formula: C17H21N3
SMILES:   N1Cc2c(N(c3c1cccc3)CCCNC)cccc2
InChI:   InChI=1/C17H21N3/c1-18-11-6-12-20-16-9-4-2-7-14(16)13-19-15-8-3-5-10-17(15)20/h2-5,7-10,18-19H,6,11-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.376 g/mol  logS: -3.02372  SlogP: 3.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245303  Sterimol/B1: 3.56031  Sterimol/B2: 4.75227  Sterimol/B3: 5.93326
  Sterimol/B4: 6.43955  Sterimol/L: 12.4664 
 
 Surface and Volume Properties
  Accessible surface: 528.872  Positive charged surface: 383.536  Negative charged surface: 145.336  Volume: 284.125
  Hydrophobic surface: 473.529  Hydrophilic surface: 55.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02848895
PUBCHEM-ZINC02010735