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PUBCHEM-ZINC03937352

 MMsINC code: MMs03084863
Type: Neutral
Formula: C36H37N5O3
SMILES:   OC1C(O)C(N(Cc2cc(N)ccc2)C(=O)N(Cc2cc(ccc2)-c2n[nH]cc2)C1Cc1c
cccc1)Cc1ccccc1
InChI:   InChI=1/C36H37N5O3/c37-30-16-8-14-28(20-30)24-41-33(22-26-11-5-2-6-12-26)35(43)34(42)32(21-25-9-3-1-4-10-25)40(36(41)44)23-27-13-7-15-29(19-27)31-17-18-38-39-31/h1-20,32-35,42-43H,21-24,37H2,(H,38,39)/t32-,33-,34+,35+/m1/s1

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Potential Energy
Epot(MMFF94)=216.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 587.724 g/mol  logS: -6.88275  SlogP: 5.57384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144507  Sterimol/B1: 2.449  Sterimol/B2: 3.747  Sterimol/B3: 4.98152
  Sterimol/B4: 12.4859  Sterimol/L: 19.3659 
 
 Surface and Volume Properties
  Accessible surface: 834.182  Positive charged surface: 498.266  Negative charged surface: 335.915  Volume: 574.625
  Hydrophobic surface: 630.782  Hydrophilic surface: 203.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.