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IFLAB-ZINC05259406

 MMsINC code: MMs02088272
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(C)c1cc(ccc1)C(=O)Nc1ccc(cc1)-c1nnc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C23H25N5O2/c1-27-12-14-28(15-13-27)22-11-10-21(25-26-22)17-6-8-19(9-7-17)24-23(29)18-4-3-5-20(16-18)30-2/h3-11,16H,12-15H2,1-2H3,(H,24,29)

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Potential Energy
Epot(MMFF94)=184.221 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: 0.00861357  Sterimol/B1: 2.38963  Sterimol/B2: 3.27051  Sterimol/B3: 3.33438
  Sterimol/B4: 5.35176  Sterimol/L: 24.3187 
 
 Surface and Volume Properties
  Accessible surface: 711.493  Positive charged surface: 493.104  Negative charged surface: 212.158  Volume: 391
  Hydrophobic surface: 609.485  Hydrophilic surface: 102.008
 
 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


MMs02088273
IFLAB-ZINC05259406