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CHEMDIV-ZINC04669457

 MMsINC code: MMs00940828
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C1N(CC(C1)C(=O)NCCCN(CC)c1cc(ccc1)C)CCc1ccccc1
InChI:   InChI=1/C25H33N3O2/c1-3-27(23-12-7-9-20(2)17-23)15-8-14-26-25(30)22-18-24(29)28(19-22)16-13-21-10-5-4-6-11-21/h4-7,9-12,17,22H,3,8,13-16,18-19H2,1-2H3,(H,26,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -4.17095  SlogP: 3.41879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272377  Sterimol/B1: 2.20756  Sterimol/B2: 3.26552  Sterimol/B3: 3.93973
  Sterimol/B4: 8.04866  Sterimol/L: 24.0071 
 
 Surface and Volume Properties
  Accessible surface: 780.941  Positive charged surface: 517.392  Negative charged surface: 263.549  Volume: 428.25
  Hydrophobic surface: 663.44  Hydrophilic surface: 117.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.