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ANALYTICONDISCOVERY-ZINC08254010

 MMsINC code: MMs00038621
Type: Ionized
Formula: C24H35N6O3+
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)CCO
InChI:   InChI=1/C24H34N6O3/c1-33-23-5-3-2-4-22(23)27-9-11-28(12-10-27)24(32)21-17-29-8-6-18(21)14-20(29)16-30-15-19(7-13-31)25-26-30/h2-5,15,18,20-21,31H,6-14,16-17H2,1H3/p+1/t18-,20-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=113.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.583 g/mol  logS: -1.61568  SlogP: -0.27003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892661  Sterimol/B1: 2.25207  Sterimol/B2: 6.40839  Sterimol/B3: 6.87303
  Sterimol/B4: 7.24098  Sterimol/L: 19.0186 
 
 Surface and Volume Properties
  Accessible surface: 760.781  Positive charged surface: 597.749  Negative charged surface: 163.033  Volume: 445.625
  Hydrophobic surface: 615.013  Hydrophilic surface: 145.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00038620
ANALYTICONDISCOVERY-ZINC08254010