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ANALYTICONDISCOVERY-ZINC08298314

 MMsINC code: MMs00040287
Type: Ionized
Formula: C24H28N5O2+
SMILES:   O(Cc1nnn(c1)CC1[NH+]2CC(C(C1)CC2)C(=O)Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C24H27N5O2/c30-24(25-19-7-3-1-4-8-19)23-16-28-12-11-18(23)13-21(28)15-29-14-20(26-27-29)17-31-22-9-5-2-6-10-22/h1-10,14,18,21,23H,11-13,15-17H2,(H,25,30)/p+1/t18-,21+,23-/m0/s1

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Potential Energy
Epot(MMFF94)=78.3799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -3.61035  SlogP: 2.3219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100221  Sterimol/B1: 2.41457  Sterimol/B2: 3.54995  Sterimol/B3: 4.60946
  Sterimol/B4: 11.2303  Sterimol/L: 17.1479 
 
 Surface and Volume Properties
  Accessible surface: 732.87  Positive charged surface: 479.733  Negative charged surface: 253.137  Volume: 414.5
  Hydrophobic surface: 628.907  Hydrophilic surface: 103.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00040286
ANALYTICONDISCOVERY-ZINC08298314