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ANALYTICONDISCOVERY-ZINC08299009

 MMsINC code: MMs00040614
Type: Neutral
Formula: C21H27N5O3
SMILES:   O(C)c1ccccc1CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)C(=O)C
InChI:   InChI=1/C21H27N5O3/c1-14(27)19-13-26(24-23-19)11-17-9-15-7-8-25(17)12-18(15)21(28)22-10-16-5-3-4-6-20(16)29-2/h3-6,13,15,17-18H,7-12H2,1-2H3,(H,22,28)/t15-,17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=94.9495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -2.12315  SlogP: 2.0489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766369  Sterimol/B1: 2.36461  Sterimol/B2: 3.41037  Sterimol/B3: 4.40787
  Sterimol/B4: 8.52625  Sterimol/L: 18.718 
 
 Surface and Volume Properties
  Accessible surface: 686.871  Positive charged surface: 477.747  Negative charged surface: 209.124  Volume: 379.125
  Hydrophobic surface: 556.471  Hydrophilic surface: 130.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00040615
ANALYTICONDISCOVERY-ZINC08299009