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PUBCHEM-ZINC06381849

 MMsINC code: MMs03696353
Type: Neutral
Formula: C25H39N3O
SMILES:   O=C(NCC(C(C)C)(CCN(C)C)c1c2c(ccc1)cccc2)CN(CC)CC
InChI:   InChI=1/C25H39N3O/c1-7-28(8-2)18-24(29)26-19-25(20(3)4,16-17-27(5)6)23-15-11-13-21-12-9-10-14-22(21)23/h9-15,20H,7-8,16-19H2,1-6H3,(H,26,29)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.607 g/mol  logS: -5.2291  SlogP: 4.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160346  Sterimol/B1: 2.86026  Sterimol/B2: 3.76574  Sterimol/B3: 6.91819
  Sterimol/B4: 8.35537  Sterimol/L: 17.4004 
 
 Surface and Volume Properties
  Accessible surface: 705.397  Positive charged surface: 516.751  Negative charged surface: 185.079  Volume: 429.375
  Hydrophobic surface: 601.256  Hydrophilic surface: 104.141
 
 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


MMs03696354
PUBCHEM-ZINC06381849