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ASINEX-ZINC04861756

 MMsINC code: MMs00388397
Type: Ionized
Formula: C27H29N4O+
SMILES:   O=C(N(c1ccccc1)c1ccccc1)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C27H28N4O/c1-20-12-13-24-25(18-20)29-27(28-24)21-14-16-30(17-15-21)19-26(32)31(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,18,21H,14-17,19H2,1H3,(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.556 g/mol  logS: -6.16009  SlogP: 3.99852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392411  Sterimol/B1: 3.18761  Sterimol/B2: 4.3211  Sterimol/B3: 5.7898
  Sterimol/B4: 6.32056  Sterimol/L: 21.288 
 
 Surface and Volume Properties
  Accessible surface: 758.299  Positive charged surface: 481.513  Negative charged surface: 276.786  Volume: 438.875
  Hydrophobic surface: 678.462  Hydrophilic surface: 79.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00388396
ASINEX-ZINC04861756