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PUBCHEM-ZINC06487035

 MMsINC code: MMs03761856
Type: Neutral
Formula: C25H35N3O
SMILES:   O=C(NCCN1CCCC1)C(CC(N(C)C)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H35N3O/c1-21(27(2)3)20-25(22-12-6-4-7-13-22,23-14-8-5-9-15-23)24(29)26-16-19-28-17-10-11-18-28/h4-9,12-15,21H,10-11,16-20H2,1-3H3,(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.575 g/mol  logS: -3.98664  SlogP: 3.5249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21016  Sterimol/B1: 3.08572  Sterimol/B2: 4.31557  Sterimol/B3: 5.6092
  Sterimol/B4: 9.56418  Sterimol/L: 16.6288 
 
 Surface and Volume Properties
  Accessible surface: 676.75  Positive charged surface: 500.276  Negative charged surface: 176.473  Volume: 417
  Hydrophobic surface: 646.589  Hydrophilic surface: 30.161
 
 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


MMs03761857
PUBCHEM-ZINC06487035