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PUBCHEM-ZINC00700357

 MMsINC code: MMs02730767
Type: Neutral
Formula: C21H26N4O2
SMILES:   O=C(N1CC(CCC1)C(=O)NC(CCc1ccccc1)C)c1nccnc1
InChI:   InChI=1/C21H26N4O2/c1-16(9-10-17-6-3-2-4-7-17)24-20(26)18-8-5-13-25(15-18)21(27)19-14-22-11-12-23-19/h2-4,6-7,11-12,14,16,18H,5,8-10,13,15H2,1H3,(H,24,26)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -1.90144  SlogP: 2.46627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579728  Sterimol/B1: 2.23127  Sterimol/B2: 2.29877  Sterimol/B3: 5.62151
  Sterimol/B4: 8.29408  Sterimol/L: 19.321 
 
 Surface and Volume Properties
  Accessible surface: 666.286  Positive charged surface: 472.975  Negative charged surface: 193.311  Volume: 366.125
  Hydrophobic surface: 559.844  Hydrophilic surface: 106.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.