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IBS-ZINC02229090

 MMsINC code: MMs01809631
Type: Neutral
Formula: C25H25N3O3
SMILES:   O=C1Nc2c(cc(cc2)CC)C12N1C(C3C2C(=O)N(C3=O)c2ccc(cc2)C)CCC1
InChI:   InChI=1/C25H25N3O3/c1-3-15-8-11-18-17(13-15)25(24(31)26-18)21-20(19-5-4-12-27(19)25)22(29)28(23(21)30)16-9-6-14(2)7-10-16/h6-11,13,19-21H,3-5,12H2,1-2H3,(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)=159.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.71109  SlogP: 3.30009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899741  Sterimol/B1: 3.52347  Sterimol/B2: 3.9896  Sterimol/B3: 4.69405
  Sterimol/B4: 6.33323  Sterimol/L: 18.3574 
 
 Surface and Volume Properties
  Accessible surface: 632.65  Positive charged surface: 400.84  Negative charged surface: 231.811  Volume: 387.625
  Hydrophobic surface: 509.981  Hydrophilic surface: 122.669
 
 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.