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PUBCHEM-ZINC06365201

 MMsINC code: MMs03689211
Type: Neutral
Formula: C20H25N3
SMILES:   [nH]1c2c(cccc2C(C)C)c(CCCCN)c1-c1ccncc1
InChI:   InChI=1/C20H25N3/c1-14(2)16-7-5-8-18-17(6-3-4-11-21)19(23-20(16)18)15-9-12-22-13-10-15/h5,7-10,12-14,23H,3-4,6,11,21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.441 g/mol  logS: -4.13266  SlogP: 4.63467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10049  Sterimol/B1: 2.91395  Sterimol/B2: 4.6502  Sterimol/B3: 5.53332
  Sterimol/B4: 6.23715  Sterimol/L: 15.8069 
 
 Surface and Volume Properties
  Accessible surface: 597.919  Positive charged surface: 444.139  Negative charged surface: 149.288  Volume: 330.125
  Hydrophobic surface: 460.665  Hydrophilic surface: 137.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03689212
PUBCHEM-ZINC06365201