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PUBCHEM-ZINC05116273

 MMsINC code: MMs03204027
Type: Neutral
Formula: C19H28N4O
SMILES:   O=C(Nc1ccc(cc1)C)CCCCC(NCCc1[nH]cnc1)C
InChI:   InChI=1/C19H28N4O/c1-15-7-9-17(10-8-15)23-19(24)6-4-3-5-16(2)21-12-11-18-13-20-14-22-18/h7-10,13-14,16,21H,3-6,11-12H2,1-2H3,(H,20,22)(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -3.22878  SlogP: 3.43779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184715  Sterimol/B1: 3.10424  Sterimol/B2: 3.24935  Sterimol/B3: 5.07736
  Sterimol/B4: 5.613  Sterimol/L: 21.7366 
 
 Surface and Volume Properties
  Accessible surface: 684.686  Positive charged surface: 515.588  Negative charged surface: 169.098  Volume: 349.125
  Hydrophobic surface: 560.073  Hydrophilic surface: 124.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03204028
PUBCHEM-ZINC05116273