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PUBCHEM-ZINC03694067

 MMsINC code: MMs03045167
Type: Neutral
Formula: C21H30N4O
SMILES:   O(CC)c1ccccc1-n1nc(c2CCCCNc12)C1CCCN(C1)C
InChI:   InChI=1/C21H30N4O/c1-3-26-19-12-5-4-11-18(19)25-21-17(10-6-7-13-22-21)20(23-25)16-9-8-14-24(2)15-16/h4-5,11-12,16,22H,3,6-10,13-15H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -3.12429  SlogP: 3.82837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124755  Sterimol/B1: 2.54662  Sterimol/B2: 3.82826  Sterimol/B3: 4.55273
  Sterimol/B4: 10.793  Sterimol/L: 14.6297 
 
 Surface and Volume Properties
  Accessible surface: 616.049  Positive charged surface: 485.772  Negative charged surface: 130.277  Volume: 364.5
  Hydrophobic surface: 570.424  Hydrophilic surface: 45.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03045168
PUBCHEM-ZINC03694067