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ANALYTICONDISCOVERY-ZINC08299846

 MMsINC code: MMs00041210
Type: Neutral
Formula: C24H33N5O3
SMILES:   O(C)c1ccccc1CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)C1(O)CCCC1
InChI:   InChI=1/C24H33N5O3/c1-32-21-7-3-2-6-18(21)13-25-23(30)20-15-28-11-8-17(20)12-19(28)14-29-16-22(26-27-29)24(31)9-4-5-10-24/h2-3,6-7,16-17,19-20,31H,4-5,8-15H2,1H3,(H,25,30)/t17-,19+,20-/m0/s1

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Potential Energy
Epot(MMFF94)=104.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.56 g/mol  logS: -2.53782  SlogP: 2.9194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084817  Sterimol/B1: 3.07764  Sterimol/B2: 4.90722  Sterimol/B3: 5.37481
  Sterimol/B4: 8.86302  Sterimol/L: 17.9536 
 
 Surface and Volume Properties
  Accessible surface: 736.257  Positive charged surface: 541.457  Negative charged surface: 194.8  Volume: 425.75
  Hydrophobic surface: 623.013  Hydrophilic surface: 113.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00041211
ANALYTICONDISCOVERY-ZINC08299846