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CHEMDIV-ZINC06750514

 MMsINC code: MMs01013308
Type: Neutral
Formula: C18H21N5O2
SMILES:   O=C1N(N=C(n2c1ncc2)C)CCCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C18H21N5O2/c1-13(15-7-4-3-5-8-15)20-16(24)9-6-11-23-18(25)17-19-10-12-22(17)14(2)21-23/h3-5,7-8,10,12-13H,6,9,11H2,1-2H3,(H,20,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=74.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.399 g/mol  logS: -2.85664  SlogP: 2.2735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535609  Sterimol/B1: 2.26703  Sterimol/B2: 3.40175  Sterimol/B3: 4.18676
  Sterimol/B4: 6.58504  Sterimol/L: 19.6179 
 
 Surface and Volume Properties
  Accessible surface: 626.603  Positive charged surface: 407.287  Negative charged surface: 219.316  Volume: 330
  Hydrophobic surface: 481.062  Hydrophilic surface: 145.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.