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CHEMDIV-ZINC02353538

 MMsINC code: MMs00874300
Type: Neutral
Formula: C22H27N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)CN1CCC(CC1)C)C
InChI:   InChI=1/C22H27N5O3/c1-15-9-11-26(12-10-15)14-18-23-20-19(21(29)25(3)22(30)24(20)2)27(18)13-17(28)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3

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Potential Energy
Epot(MMFF94)=24.3507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.49 g/mol  logS: -3.76022  SlogP: 3.1725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13596  Sterimol/B1: 2.5222  Sterimol/B2: 5.49075  Sterimol/B3: 7.33224
  Sterimol/B4: 7.84104  Sterimol/L: 14.9188 
 
 Surface and Volume Properties
  Accessible surface: 692.773  Positive charged surface: 507.958  Negative charged surface: 184.815  Volume: 396.5
  Hydrophobic surface: 567.126  Hydrophilic surface: 125.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs00874301
CHEMDIV-ZINC02353538