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OTAVA-ZINC04199895

 MMsINC code: MMs02583163
Type: Neutral
Formula: C24H22N4O4
SMILES:   O=C1N(C)C(=O)C2N3N(C4C(C3c3ccccc3)C(=O)N(C)C4=O)C(C12)c1cccc
c1
InChI:   InChI=1/C24H22N4O4/c1-25-21(29)15-17(13-9-5-3-6-10-13)28-20-16(22(30)26(2)24(20)32)18(14-11-7-4-8-12-14)27(28)19(15)23(25)31/h3-12,15-20H,1-2H3/t15-,16+,17+,18-,19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=561.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.464 g/mol  logS: -3.57626  SlogP: 1.173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233494  Sterimol/B1: 2.03606  Sterimol/B2: 3.82599  Sterimol/B3: 4.47623
  Sterimol/B4: 9.95831  Sterimol/L: 14.2505 
 
 Surface and Volume Properties
  Accessible surface: 584.538  Positive charged surface: 365.156  Negative charged surface: 219.382  Volume: 374.125
  Hydrophobic surface: 452.366  Hydrophilic surface: 132.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.