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PUBCHEM-ZINC04213389

 MMsINC code: MMs03101748
Type: Neutral
Formula: C29H34N4O4
SMILES:   O(C(=O)CNC(=O)N(CCCC)CC(=O)N1c2c(-n3c(ccc3)C1c1cc(ccc1)C)ccc
c2)CC
InChI:   InChI=1/C29H34N4O4/c1-4-6-16-31(29(36)30-19-27(35)37-5-2)20-26(34)33-24-14-8-7-13-23(24)32-17-10-15-25(32)28(33)22-12-9-11-21(3)18-22/h7-15,17-18,28H,4-6,16,19-20H2,1-3H3,(H,30,36)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.615 g/mol  logS: -5.84659  SlogP: 4.69202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115892  Sterimol/B1: 2.21411  Sterimol/B2: 4.92019  Sterimol/B3: 5.90076
  Sterimol/B4: 11.2401  Sterimol/L: 19.0851 
 
 Surface and Volume Properties
  Accessible surface: 860.522  Positive charged surface: 548.645  Negative charged surface: 311.877  Volume: 498.75
  Hydrophobic surface: 699.506  Hydrophilic surface: 161.016
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.