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PUBCHEM-ZINC03739641

 MMsINC code: MMs03065919
Type: Neutral
Formula: C23H31N3
SMILES:   [nH]1c2c(cc(cc2)C)c(CCCCN)c1-c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C23H31N3/c1-4-26(5-2)19-12-10-18(11-13-19)23-20(8-6-7-15-24)21-16-17(3)9-14-22(21)25-23/h9-14,16,25H,4-8,15,24H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.522 g/mol  logS: -5.25564  SlogP: 5.27089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717045  Sterimol/B1: 2.62509  Sterimol/B2: 3.16603  Sterimol/B3: 4.47493
  Sterimol/B4: 10.1423  Sterimol/L: 17.0509 
 
 Surface and Volume Properties
  Accessible surface: 683.122  Positive charged surface: 484.954  Negative charged surface: 193.462  Volume: 386.375
  Hydrophobic surface: 532.335  Hydrophilic surface: 150.787
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03065920
PUBCHEM-ZINC03739641