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ANALYTICONDISCOVERY-ZINC08298283

 MMsINC code: MMs00040268
Type: Neutral
Formula: C20H27N5O3
SMILES:   O(C)c1ccccc1CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)CO
InChI:   InChI=1/C20H27N5O3/c1-28-19-5-3-2-4-15(19)9-21-20(27)18-12-24-7-6-14(18)8-17(24)11-25-10-16(13-26)22-23-25/h2-5,10,14,17-18,26H,6-9,11-13H2,1H3,(H,21,27)/t14-,17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=92.3487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.468 g/mol  logS: -1.5819  SlogP: 1.605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776073  Sterimol/B1: 2.71482  Sterimol/B2: 3.57208  Sterimol/B3: 5.28727
  Sterimol/B4: 6.99271  Sterimol/L: 18.0174 
 
 Surface and Volume Properties
  Accessible surface: 671.808  Positive charged surface: 494.522  Negative charged surface: 177.285  Volume: 368.625
  Hydrophobic surface: 518.394  Hydrophilic surface: 153.414
 
 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: 1
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Ions/Tautomers related molecules


MMs00040269
ANALYTICONDISCOVERY-ZINC08298283