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CHEMDIV-ZINC03025441

 MMsINC code: MMs00904286
Type: Neutral
Formula: C23H28N4O2
SMILES:   O1CCN(CC1)CCNC(=O)c1cc2nc(n(c2cc1)-c1ccc(cc1)CC)C
InChI:   InChI=1/C23H28N4O2/c1-3-18-4-7-20(8-5-18)27-17(2)25-21-16-19(6-9-22(21)27)23(28)24-10-11-26-12-14-29-15-13-26/h4-9,16H,3,10-15H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -4.83938  SlogP: 2.95829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237126  Sterimol/B1: 2.2508  Sterimol/B2: 3.0586  Sterimol/B3: 3.90794
  Sterimol/B4: 9.74374  Sterimol/L: 20.688 
 
 Surface and Volume Properties
  Accessible surface: 719.81  Positive charged surface: 510.505  Negative charged surface: 209.305  Volume: 394
  Hydrophobic surface: 611.045  Hydrophilic surface: 108.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00904287
CHEMDIV-ZINC03025441