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ANALYTICONDISCOVERY-ZINC03841796

 MMsINC code: MMs00028535
Type: Neutral
Formula: C25H26N4O3
SMILES:   O(C)c1ccc(cc1)C(=O)NC1=CC=C2N(CC3CC2CN(C3)Cc2ncccc2)C1=O
InChI:   InChI=1/C25H26N4O3/c1-32-21-7-5-18(6-8-21)24(30)27-22-9-10-23-19-12-17(14-29(23)25(22)31)13-28(15-19)16-20-4-2-3-11-26-20/h2-11,17,19H,12-16H2,1H3,(H,27,30)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.508 g/mol  logS: -3.83238  SlogP: 2.8483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07939  Sterimol/B1: 3.458  Sterimol/B2: 5.08075  Sterimol/B3: 5.50827
  Sterimol/B4: 6.45542  Sterimol/L: 17.8987 
 
 Surface and Volume Properties
  Accessible surface: 693.37  Positive charged surface: 495.049  Negative charged surface: 198.322  Volume: 411.5
  Hydrophobic surface: 613.364  Hydrophilic surface: 80.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00028536
ANALYTICONDISCOVERY-ZINC03841796