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IBS-ZINC05304741

 MMsINC code: MMs01937493
Type: Neutral
Formula: C25H26N2O3
SMILES:   O=C1N(c2ccc(cc2C)C)C(=O)C2C1C(N1C2CCC1)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H26N2O3/c1-14-6-9-17(10-7-14)23(28)22-21-20(19-5-4-12-26(19)22)24(29)27(25(21)30)18-11-8-15(2)13-16(18)3/h6-11,13,19-22H,4-5,12H2,1-3H3/t19-,20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.33676  SlogP: 3.44696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172306  Sterimol/B1: 2.39888  Sterimol/B2: 3.98547  Sterimol/B3: 4.61766
  Sterimol/B4: 11.2093  Sterimol/L: 16.0288 
 
 Surface and Volume Properties
  Accessible surface: 662.424  Positive charged surface: 411.387  Negative charged surface: 251.037  Volume: 394
  Hydrophobic surface: 603.881  Hydrophilic surface: 58.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.