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IFLAB-ZINC04939838

 MMsINC code: MMs02067410
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(C)c1cc(ccc1)C(=O)Nc1cc(ccc1)-c1nnc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C23H25N5O2/c1-27-11-13-28(14-12-27)22-10-9-21(25-26-22)17-5-3-7-19(15-17)24-23(29)18-6-4-8-20(16-18)30-2/h3-10,15-16H,11-14H2,1-2H3,(H,24,29)

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Potential Energy
Epot(MMFF94)=184.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -4.82051  SlogP: 3.1563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171343  Sterimol/B1: 2.67459  Sterimol/B2: 3.38319  Sterimol/B3: 3.77633
  Sterimol/B4: 10.0209  Sterimol/L: 20.1354 
 
 Surface and Volume Properties
  Accessible surface: 711.781  Positive charged surface: 495.994  Negative charged surface: 210.115  Volume: 393.25
  Hydrophobic surface: 610.346  Hydrophilic surface: 101.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02067411
IFLAB-ZINC04939838