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PUBCHEM-ZINC02585541

 MMsINC code: MMs02905013
Type: Neutral
Formula: C25H27NO
SMILES:   OC(C(C1NCCCC1)c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27NO/c27-25(21-14-6-2-7-15-21,22-16-8-3-9-17-22)24(20-12-4-1-5-13-20)23-18-10-11-19-26-23/h1-9,12-17,23-24,26-27H,10-11,18-19H2/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.497 g/mol  logS: -5.14882  SlogP: 5.1599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228187  Sterimol/B1: 2.20504  Sterimol/B2: 3.55554  Sterimol/B3: 4.22714
  Sterimol/B4: 9.43868  Sterimol/L: 13.1226 
 
 Surface and Volume Properties
  Accessible surface: 585.953  Positive charged surface: 394.401  Negative charged surface: 191.552  Volume: 371.125
  Hydrophobic surface: 563.523  Hydrophilic surface: 22.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02905014
PUBCHEM-ZINC02585541