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ASINEX-ZINC04966159

 MMsINC code: MMs00415017
Type: Neutral
Formula: C18H21N5O3
SMILES:   O(C)c1ccc(cc1)C(=O)NNC(=O)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C18H21N5O3/c1-26-15-7-5-13(6-8-15)16(24)21-22-17(25)14-4-2-11-23(12-14)18-19-9-3-10-20-18/h3,5-10,14H,2,4,11-12H2,1H3,(H,21,24)(H,22,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.398 g/mol  logS: -3.40109  SlogP: 1.1628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317072  Sterimol/B1: 2.44884  Sterimol/B2: 4.41634  Sterimol/B3: 4.86489
  Sterimol/B4: 5.81334  Sterimol/L: 20.1401 
 
 Surface and Volume Properties
  Accessible surface: 632.881  Positive charged surface: 455.653  Negative charged surface: 177.229  Volume: 334.125
  Hydrophobic surface: 503.257  Hydrophilic surface: 129.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.