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PUBCHEM-ZINC06381381

 MMsINC code: MMs03695762
Type: Neutral
Formula: C25H39N3O
SMILES:   O=C(NCC(CCC)(CCN(C)C)c1c2c(ccc1)cccc2)CN(CC)CC
InChI:   InChI=1/C25H39N3O/c1-6-16-25(17-18-27(4)5,20-26-24(29)19-28(7-2)8-3)23-15-11-13-21-12-9-10-14-22(21)23/h9-15H,6-8,16-20H2,1-5H3,(H,26,29)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.607 g/mol  logS: -5.2291  SlogP: 4.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141095  Sterimol/B1: 2.35964  Sterimol/B2: 2.47891  Sterimol/B3: 7.20778
  Sterimol/B4: 10.8043  Sterimol/L: 17.3495 
 
 Surface and Volume Properties
  Accessible surface: 726.072  Positive charged surface: 541.611  Negative charged surface: 181.56  Volume: 435.75
  Hydrophobic surface: 628.98  Hydrophilic surface: 97.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03695763
PUBCHEM-ZINC06381381