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CHEMDIV-ZINC06750493

 MMsINC code: MMs01013288
Type: Neutral
Formula: C18H27N5O2
SMILES:   O=C1N(N=C(n2c1ncc2)C)CCCC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C18H27N5O2/c1-12-6-4-7-15(13(12)2)20-16(24)8-5-10-23-18(25)17-19-9-11-22(17)14(3)21-23/h9,11-13,15H,4-8,10H2,1-3H3,(H,20,24)/t12-,13+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=69.0227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.447 g/mol  logS: -2.94966  SlogP: 2.2415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454027  Sterimol/B1: 2.49619  Sterimol/B2: 3.26763  Sterimol/B3: 4.4972
  Sterimol/B4: 6.56757  Sterimol/L: 19.2259 
 
 Surface and Volume Properties
  Accessible surface: 636.489  Positive charged surface: 461.064  Negative charged surface: 175.425  Volume: 345.375
  Hydrophobic surface: 474.724  Hydrophilic surface: 161.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.