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NCID-ZINC01620611

MMsINC code: MMs02268747

Type: Neutral
Formula: C25H30N4O3
SMILES:   O(C)c1ccc(cc1)-c1c(nc(nc1C(=O)N(CCC)CCC)N)-c1ccc(OC)cc1
InChI:   InChI=1/C25H30N4O3/c1-5-15-29(16-6-2)24(30)23-21(17-7-11-19(31-3)12-8-17)22(27-25(26)28-23)18-9-13-20(32-4)14-10-18/h7-14H,5-6,15-16H2,1-4H3,(H2,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.54 g/mol  logS: -6.7837  SlogP: 4.6722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729557  Sterimol/B1: 2.94327  Sterimol/B2: 4.31134  Sterimol/B3: 4.82987
  Sterimol/B4: 9.13752  Sterimol/L: 18.2635 
 
 Surface and Volume Properties
  Accessible surface: 727.868  Positive charged surface: 551.77  Negative charged surface: 172.001  Volume: 435
  Hydrophobic surface: 578.66  Hydrophilic surface: 149.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1

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Ions/Tautomers related molecules: no related molecules available.