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ENAMINE-ZINC06832237

 MMsINC code: MMs01701746
Type: Neutral
Formula: C24H27N4O3+
SMILES:   Oc1ccc(cc1C(=O)c1cn(nc1)C(=O)CC[NH+]1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C24H26N4O3/c1-18-7-8-22(29)21(15-18)24(31)19-16-25-28(17-19)23(30)9-10-26-11-13-27(14-12-26)20-5-3-2-4-6-20/h2-8,15-17,29H,9-14H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=128.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -3.91303  SlogP: 1.56352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356295  Sterimol/B1: 2.23065  Sterimol/B2: 4.09059  Sterimol/B3: 4.98078
  Sterimol/B4: 5.55481  Sterimol/L: 23.8736 
 
 Surface and Volume Properties
  Accessible surface: 742.957  Positive charged surface: 484.895  Negative charged surface: 258.062  Volume: 415.5
  Hydrophobic surface: 572.83  Hydrophilic surface: 170.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01701747
ENAMINE-ZINC06832237