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PUBCHEM-ZINC02010736

 MMsINC code: MMs02848896
Type: Neutral
Formula: C20H27N3
SMILES:   N1Cc2c(N(c3c1cccc3)CCCN(CC)CC)cccc2
InChI:   InChI=1/C20H27N3/c1-3-22(4-2)14-9-15-23-19-12-7-5-10-17(19)16-21-18-11-6-8-13-20(18)23/h5-8,10-13,21H,3-4,9,14-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.457 g/mol  logS: -3.80909  SlogP: 4.7485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212453  Sterimol/B1: 2.70286  Sterimol/B2: 4.50192  Sterimol/B3: 6.08788
  Sterimol/B4: 7.77282  Sterimol/L: 12.4484 
 
 Surface and Volume Properties
  Accessible surface: 595.884  Positive charged surface: 422.738  Negative charged surface: 173.146  Volume: 336.875
  Hydrophobic surface: 524.784  Hydrophilic surface: 71.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02848897
PUBCHEM-ZINC02010736