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PUBCHEM-ZINC02032188

 MMsINC code: MMs02859209
Type: Neutral
Formula: C25H37N3O
SMILES:   O=C(NC(CN(C(C)C)C(C)C)CN(C)C)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H37N3O/c1-19(2)28(20(3)4)18-23(17-27(5)6)26-25(29)24(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,19-20,23-24H,17-18H2,1-6H3,(H,26,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.591 g/mol  logS: -4.33956  SlogP: 3.9837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35222  Sterimol/B1: 3.00608  Sterimol/B2: 4.66765  Sterimol/B3: 7.00972
  Sterimol/B4: 7.73498  Sterimol/L: 14.4386 
 
 Surface and Volume Properties
  Accessible surface: 704.91  Positive charged surface: 482.956  Negative charged surface: 221.954  Volume: 433.875
  Hydrophobic surface: 624.757  Hydrophilic surface: 80.153
 
 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


MMs02859210
PUBCHEM-ZINC02032188