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IBS-ZINC02328732

 MMsINC code: MMs01833781
Type: Neutral
Formula: C25H25N3O3
SMILES:   O=C1Nc2c(cc(cc2)CC)C12N1C(C3C2C(=O)N(Cc2ccccc2)C3=O)CCC1
InChI:   InChI=1/C25H25N3O3/c1-2-15-10-11-18-17(13-15)25(24(31)26-18)21-20(19-9-6-12-28(19)25)22(29)27(23(21)30)14-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,19-21H,2,6,9,12,14H2,1H3,(H,26,31)/t19-,20+,21-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.18121  SlogP: 3.25367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122436  Sterimol/B1: 3.14194  Sterimol/B2: 3.34047  Sterimol/B3: 5.14828
  Sterimol/B4: 6.4079  Sterimol/L: 15.8584 
 
 Surface and Volume Properties
  Accessible surface: 598.114  Positive charged surface: 398.12  Negative charged surface: 199.994  Volume: 389.75
  Hydrophobic surface: 469.545  Hydrophilic surface: 128.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.