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ASINEX-ZINC04386762

 MMsINC code: MMs00331424
Type: Ionized
Formula: C21H29N6O2+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC)N1CC[NH+](CC1)Cc1cc(ccc1C)C)C
InChI:   InChI=1/C21H28N6O2/c1-5-27-17-18(24(4)21(29)23-19(17)28)22-20(27)26-10-8-25(9-11-26)13-16-12-14(2)6-7-15(16)3/h6-7,12H,5,8-11,13H2,1-4H3,(H,23,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.503 g/mol  logS: -4.38876  SlogP: 1.25734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124074  Sterimol/B1: 2.40763  Sterimol/B2: 2.50291  Sterimol/B3: 6.75552
  Sterimol/B4: 6.76025  Sterimol/L: 18.0016 
 
 Surface and Volume Properties
  Accessible surface: 666.563  Positive charged surface: 488.709  Negative charged surface: 177.854  Volume: 394.25
  Hydrophobic surface: 482.903  Hydrophilic surface: 183.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00331423
ASINEX-ZINC04386762