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PUBCHEM-ZINC03737914

 MMsINC code: MMs03064985
Type: Neutral
Formula: C20H23N3
SMILES:   [nH]1c2c(CCNC2c2ccc(N(C)C)cc2)c2cc(ccc12)C
InChI:   InChI=1/C20H23N3/c1-13-4-9-18-17(12-13)16-10-11-21-19(20(16)22-18)14-5-7-15(8-6-14)23(2)3/h4-9,12,19,21-22H,10-11H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -3.9213  SlogP: 3.87289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093009  Sterimol/B1: 3.08212  Sterimol/B2: 3.18918  Sterimol/B3: 4.77867
  Sterimol/B4: 7.71213  Sterimol/L: 16.8605 
 
 Surface and Volume Properties
  Accessible surface: 582.03  Positive charged surface: 433.607  Negative charged surface: 142.515  Volume: 322.625
  Hydrophobic surface: 544.535  Hydrophilic surface: 37.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03064986
PUBCHEM-ZINC03737914