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ENAMINE-ZINC06648986

 MMsINC code: MMs01690373
Type: Neutral
Formula: C19H23N5O3
SMILES:   O=C(NCC(=O)NNC(=O)c1[nH]nc(c1)-c1ccccc1)C1CCCCC1
InChI:   InChI=1/C19H23N5O3/c25-17(12-20-18(26)14-9-5-2-6-10-14)23-24-19(27)16-11-15(21-22-16)13-7-3-1-4-8-13/h1,3-4,7-8,11,14H,2,5-6,9-10,12H2,(H,20,26)(H,21,22)(H,23,25)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.425 g/mol  logS: -4.82673  SlogP: 1.5342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00874904  Sterimol/B1: 3.031  Sterimol/B2: 3.09704  Sterimol/B3: 3.73401
  Sterimol/B4: 4.42208  Sterimol/L: 23.498 
 
 Surface and Volume Properties
  Accessible surface: 677.355  Positive charged surface: 427.654  Negative charged surface: 249.701  Volume: 350.5
  Hydrophobic surface: 463.145  Hydrophilic surface: 214.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.