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NCID-ZINC05386489

 MMsINC code: MMs02457709
Type: Neutral
Formula: C30H36N4O7
SMILES:   Oc1c2c(cc3c1ccc(CC)c3C(OC)=O)C(=O)c1c(C2=O)c(NCCNCCO)ccc1NCC
NCCO
InChI:   InChI=1/C30H36N4O7/c1-3-17-4-5-18-19(23(17)30(40)41-2)16-20-24(27(18)37)29(39)26-22(34-11-9-32-13-15-36)7-6-21(25(26)28(20)38)33-10-8-31-12-14-35/h4-7,16,31-37H,3,8-15H2,1-2H3

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Potential Energy
Epot(MMFF94)=182.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.639 g/mol  logS: -5.49352  SlogP: 1.65737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192783  Sterimol/B1: 2.1519  Sterimol/B2: 3.46396  Sterimol/B3: 4.20421
  Sterimol/B4: 15.3557  Sterimol/L: 22.1593 
 
 Surface and Volume Properties
  Accessible surface: 922.809  Positive charged surface: 700.788  Negative charged surface: 212.563  Volume: 534.625
  Hydrophobic surface: 633.979  Hydrophilic surface: 288.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02457710
NCID-ZINC05386489