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NCID-ZINC05808030

 MMsINC code: MMs02498114
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)=172.086 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: 0.051984  Sterimol/B1: 3.17502  Sterimol/B2: 6.78583  Sterimol/B3: 7.00227
  Sterimol/B4: 10.4104  Sterimol/L: 23.1576 
 
 Surface and Volume Properties
  Accessible surface: 990.984  Positive charged surface: 661.252  Negative charged surface: 329.732  Volume: 563.125
  Hydrophobic surface: 783.458  Hydrophilic surface: 207.526
 
 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.