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NCID-ZINC05012923

 MMsINC code: MMs02428206
Type: Neutral
Formula: C26H36N4O4
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c(NCCCCN(C)C)ccc3NCCCCN(C)C)c(O)cc1
InChI:   InChI=1/C26H36N4O4/c1-29(2)15-7-5-13-27-17-9-10-18(28-14-6-8-16-30(3)4)22-21(17)25(33)23-19(31)11-12-20(32)24(23)26(22)34/h9-12,27-28,31-32H,5-8,13-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.598 g/mol  logS: -3.35688  SlogP: 3.3806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152874  Sterimol/B1: 2.4057  Sterimol/B2: 2.42712  Sterimol/B3: 3.6144
  Sterimol/B4: 12.7026  Sterimol/L: 22.8712 
 
 Surface and Volume Properties
  Accessible surface: 835.679  Positive charged surface: 683.16  Negative charged surface: 152.519  Volume: 467.625
  Hydrophobic surface: 677.845  Hydrophilic surface: 157.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02428207
NCID-ZINC05012923