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PUBCHEM-ZINC06204296

 MMsINC code: MMs03611903
Type: Neutral
Formula: C25H29N3
SMILES:   [nH]1c2c(cc(cc2)CCCC)c(CCCCN)c1-c1cc2c(nc1)cccc2
InChI:   InChI=1/C25H29N3/c1-2-3-8-18-12-13-24-22(15-18)21(10-6-7-14-26)25(28-24)20-16-19-9-4-5-11-23(19)27-17-20/h4-5,9,11-13,15-17,28H,2-3,6-8,10,14,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.528 g/mol  logS: -6.80801  SlogP: 6.00704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667664  Sterimol/B1: 2.50034  Sterimol/B2: 5.31883  Sterimol/B3: 6.29396
  Sterimol/B4: 7.14023  Sterimol/L: 19.965 
 
 Surface and Volume Properties
  Accessible surface: 712.425  Positive charged surface: 492.181  Negative charged surface: 210.653  Volume: 395.625
  Hydrophobic surface: 578.592  Hydrophilic surface: 133.833
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03611904
PUBCHEM-ZINC06204296