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ASINEX-ZINC01830081

 MMsINC code: MMs00258855
Type: Ionized
Formula: C23H29N4O+
SMILES:   O(C)c1ccc(cc1)C=1N(c2n(C=1)c1c(n2)cccc1)CCC[NH2+]C(C)(C)C
InChI:   InChI=1/C23H28N4O/c1-23(2,3)24-14-7-15-26-21(17-10-12-18(28-4)13-11-17)16-27-20-9-6-5-8-19(20)25-22(26)27/h5-6,8-13,16,24H,7,14-15H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.512 g/mol  logS: -5.45893  SlogP: 3.5725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874297  Sterimol/B1: 3.09744  Sterimol/B2: 4.38495  Sterimol/B3: 4.547
  Sterimol/B4: 10.0459  Sterimol/L: 16.9881 
 
 Surface and Volume Properties
  Accessible surface: 711.712  Positive charged surface: 493.717  Negative charged surface: 217.995  Volume: 397
  Hydrophobic surface: 597.511  Hydrophilic surface: 114.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00258854
ASINEX-ZINC01830081