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ENAMINE-ZINC03524736

 MMsINC code: MMs01491053
Type: Neutral
Formula: C18H26N6O2
SMILES:   O=C1N(CN2CCN(CC2)c2ncccn2)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C18H26N6O2/c1-14-3-5-18(6-4-14)15(25)24(17(26)21-18)13-22-9-11-23(12-10-22)16-19-7-2-8-20-16/h2,7-8,14H,3-6,9-13H2,1H3,(H,21,26)/t14-,18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.446 g/mol  logS: -2.99943  SlogP: 1.0568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690986  Sterimol/B1: 2.47392  Sterimol/B2: 3.89436  Sterimol/B3: 4.21103
  Sterimol/B4: 6.33946  Sterimol/L: 18.5068 
 
 Surface and Volume Properties
  Accessible surface: 609.871  Positive charged surface: 481.295  Negative charged surface: 128.576  Volume: 342.375
  Hydrophobic surface: 474.236  Hydrophilic surface: 135.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.