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PUBCHEM-ZINC06417611

 MMsINC code: MMs03718740
Type: Neutral
Formula: C21H32N4O
SMILES:   O=C(N)c1c(-c2ncccc2)c(n(CCCN(C)C)c1C)CCCCC
InChI:   InChI=1/C21H32N4O/c1-5-6-7-12-18-20(17-11-8-9-13-23-17)19(21(22)26)16(2)25(18)15-10-14-24(3)4/h8-9,11,13H,5-7,10,12,14-15H2,1-4H3,(H2,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.514 g/mol  logS: -3.58514  SlogP: 3.90819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14983  Sterimol/B1: 2.17676  Sterimol/B2: 3.62874  Sterimol/B3: 5.2022
  Sterimol/B4: 12.569  Sterimol/L: 16.2933 
 
 Surface and Volume Properties
  Accessible surface: 674.448  Positive charged surface: 518.629  Negative charged surface: 155.819  Volume: 381.375
  Hydrophobic surface: 547.389  Hydrophilic surface: 127.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03718741
PUBCHEM-ZINC06417611