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ENAMINE-ZINC06657799

 MMsINC code: MMs01694988
Type: Neutral
Formula: C21H25N5O2
SMILES:   O=C1N=C(Nc2n(ncc12)-c1ccccc1)CCC(=O)NC1CCCCCC1
InChI:   InChI=1/C21H25N5O2/c27-19(23-15-8-4-1-2-5-9-15)13-12-18-24-20-17(21(28)25-18)14-22-26(20)16-10-6-3-7-11-16/h3,6-7,10-11,14-15H,1-2,4-5,8-9,12-13H2,(H,23,27)(H,24,25,28)

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Potential Energy
Epot(MMFF94)=88.6153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.464 g/mol  logS: -4.57939  SlogP: 3.4557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277933  Sterimol/B1: 2.48031  Sterimol/B2: 3.11732  Sterimol/B3: 3.66597
  Sterimol/B4: 9.10195  Sterimol/L: 20.0499 
 
 Surface and Volume Properties
  Accessible surface: 670.585  Positive charged surface: 440.872  Negative charged surface: 229.713  Volume: 368.625
  Hydrophobic surface: 543.944  Hydrophilic surface: 126.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.