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PUBCHEM-ZINC06579581

 MMsINC code: MMs03806633
Type: Neutral
Formula: C21H28N4O2
SMILES:   O=C(Nc1ccccc1)C(NC(=O)C(N)CCc1ccccc1)CCCN
InChI:   InChI=1/C21H28N4O2/c22-15-7-12-19(21(27)24-17-10-5-2-6-11-17)25-20(26)18(23)14-13-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15,22-23H2,(H,24,27)(H,25,26)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -3.57694  SlogP: 1.80887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405191  Sterimol/B1: 2.92798  Sterimol/B2: 3.81279  Sterimol/B3: 4.12169
  Sterimol/B4: 10.4604  Sterimol/L: 17.5193 
 
 Surface and Volume Properties
  Accessible surface: 699.597  Positive charged surface: 457.376  Negative charged surface: 242.221  Volume: 374.625
  Hydrophobic surface: 527.326  Hydrophilic surface: 172.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03806634
PUBCHEM-ZINC06579581