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MAYBRIDGE-ZINC00155318

MMsINC code: MMs02142864

Type: Neutral
Formula: C16H18N4O3
SMILES:   o1nc(-c2ccccc2)c(C(=O)NCCN2CCNC2=O)c1C
InChI:   InChI=1/C16H18N4O3/c1-11-13(14(19-23-11)12-5-3-2-4-6-12)15(21)17-7-9-20-10-8-18-16(20)22/h2-6H,7-10H2,1H3,(H,17,21)(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.7344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.345 g/mol  logS: -2.94257  SlogP: 1.40502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383814  Sterimol/B1: 2.27666  Sterimol/B2: 3.10013  Sterimol/B3: 3.51808
  Sterimol/B4: 10.2305  Sterimol/L: 15.0199 
 
 Surface and Volume Properties
  Accessible surface: 565.101  Positive charged surface: 352.553  Negative charged surface: 212.548  Volume: 297.5
  Hydrophobic surface: 425.151  Hydrophilic surface: 139.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.