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PUBCHEM-ZINC04190953

 MMsINC code: MMs03097871
Type: Neutral
Formula: C34H34N4O3
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)c1c2c(ccc1)cccc2)c1ccccc1)CC(=O)NC(
C)c1ccccc1
InChI:   InChI=1/C34H34N4O3/c1-25(26-11-4-2-5-12-26)35-31(39)23-37-24-38(28-15-6-3-7-16-28)34(33(37)41)19-21-36(22-20-34)32(40)30-18-10-14-27-13-8-9-17-29(27)30/h2-18,25H,19-24H2,1H3,(H,35,39)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.671 g/mol  logS: -7.76563  SlogP: 5.0938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501754  Sterimol/B1: 2.04972  Sterimol/B2: 5.26453  Sterimol/B3: 6.68413
  Sterimol/B4: 8.05901  Sterimol/L: 23.6155 
 
 Surface and Volume Properties
  Accessible surface: 848.73  Positive charged surface: 524.895  Negative charged surface: 313.566  Volume: 531
  Hydrophobic surface: 758.648  Hydrophilic surface: 90.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.