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ASINEX-ZINC04983641

 MMsINC code: MMs00421958
Type: Neutral
Formula: C19H25N5O3
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1ccc(cc1)C(=O)C)N1CCN(CC1)CC
InChI:   InChI=1/C19H25N5O3/c1-3-23-8-10-24(11-9-23)19-21-16(12-17(26)22-19)18(27)20-15-6-4-14(5-7-15)13(2)25/h4-7,16H,3,8-12H2,1-2H3,(H,20,27)(H,21,22,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.441 g/mol  logS: -2.69382  SlogP: 0.7097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454206  Sterimol/B1: 2.16649  Sterimol/B2: 3.41375  Sterimol/B3: 3.91096
  Sterimol/B4: 9.11711  Sterimol/L: 19.1548 
 
 Surface and Volume Properties
  Accessible surface: 655.511  Positive charged surface: 454.354  Negative charged surface: 201.157  Volume: 354.625
  Hydrophobic surface: 463.31  Hydrophilic surface: 192.201
 
 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


MMs00421959
ASINEX-ZINC04983641