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CHEMDIV-ZINC04056743

 MMsINC code: MMs00924280
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCCCN(CC)c1cc(ccc1)C
InChI:   InChI=1/C25H33N3O2/c1-4-27(22-8-5-7-20(3)17-22)16-6-15-26-25(30)23-13-14-24(29)28(23)18-21-11-9-19(2)10-12-21/h5,7-12,17,23H,4,6,13-16,18H2,1-3H3,(H,26,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -5.02869  SlogP: 4.09364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463537  Sterimol/B1: 2.99789  Sterimol/B2: 3.49053  Sterimol/B3: 4.40344
  Sterimol/B4: 8.75577  Sterimol/L: 19.0468 
 
 Surface and Volume Properties
  Accessible surface: 758.273  Positive charged surface: 507.575  Negative charged surface: 250.698  Volume: 428.625
  Hydrophobic surface: 652.826  Hydrophilic surface: 105.447
 
 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.