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NCID-ZINC05386487

 MMsINC code: MMs02457699
Type: Neutral
Formula: C26H28N4O5
SMILES:   Oc1c2c(cc3c1ccc(CC)c3C(OC)=O)C(=O)c1c(C2=O)c(NCCN)ccc1NCCN
InChI:   InChI=1/C26H28N4O5/c1-3-13-4-5-14-15(19(13)26(34)35-2)12-16-20(23(14)31)25(33)22-18(30-11-9-28)7-6-17(29-10-8-27)21(22)24(16)32/h4-7,12,29-31H,3,8-11,27-28H2,1-2H3

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Potential Energy
Epot(MMFF94)=158.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.533 g/mol  logS: -5.74744  SlogP: 2.41097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190477  Sterimol/B1: 2.18809  Sterimol/B2: 4.13316  Sterimol/B3: 5.71404
  Sterimol/B4: 9.54249  Sterimol/L: 18.9092 
 
 Surface and Volume Properties
  Accessible surface: 770.271  Positive charged surface: 554.699  Negative charged surface: 204.201  Volume: 442.875
  Hydrophobic surface: 487.743  Hydrophilic surface: 282.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02457700
NCID-ZINC05386487