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ANALYTICONDISCOVERY-ZINC03841948

MMsINC code: MMs00028740

Type: Neutral
Formula: C25H30N4O3
SMILES:   O=C1N2C(C3CC(CN(C3)Cc3c4c(n(c3)C)cccc4)C2)=CC=C1NC(=O)CCOC
InChI:   InChI=1/C25H30N4O3/c1-27-14-19(20-5-3-4-6-23(20)27)16-28-12-17-11-18(15-28)22-8-7-21(25(31)29(22)13-17)26-24(30)9-10-32-2/h3-8,14,17-18H,9-13,15-16H2,1-2H3,(H,26,30)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.54 g/mol  logS: -3.32779  SlogP: 3.0183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110814  Sterimol/B1: 3.0905  Sterimol/B2: 3.29281  Sterimol/B3: 5.4574
  Sterimol/B4: 9.35089  Sterimol/L: 18.5476 
 
 Surface and Volume Properties
  Accessible surface: 696.223  Positive charged surface: 550.393  Negative charged surface: 143.037  Volume: 425.75
  Hydrophobic surface: 617.214  Hydrophilic surface: 79.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00028741
ANALYTICONDISCOVERY-ZINC03841948