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NCID-ZINC05808031

 MMsINC code: MMs02498115
Type: Neutral
Formula: C34H40N2O4
SMILES:   O(C(=O)c1ccc(\N=C\c2ccc(cc2)\C=N/c2ccc(cc2)C(OCCC(CC)C)=O)cc
1)CCC(CC)C
InChI:   InChI=1/C34H40N2O4/c1-5-25(3)19-21-39-33(37)29-11-15-31(16-12-29)35-23-27-7-9-28(10-8-27)24-36-32-17-13-30(14-18-32)34(38)40-22-20-26(4)6-2/h7-18,23-26H,5-6,19-22H2,1-4H3/b35-23-,36-24+/t25-,26-/m0/s1

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Potential Energy
Epot(MMFF94)=172.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.704 g/mol  logS: -10.1471  SlogP: 8.3738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507241  Sterimol/B1: 3.22436  Sterimol/B2: 6.11575  Sterimol/B3: 6.73366
  Sterimol/B4: 11.2816  Sterimol/L: 23.1236 
 
 Surface and Volume Properties
  Accessible surface: 994.46  Positive charged surface: 659.455  Negative charged surface: 335.005  Volume: 559.875
  Hydrophobic surface: 784.446  Hydrophilic surface: 210.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.