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PEAKDALE-ZINC01740234

MMsINC code: MMs02614773

Type: Neutral
Formula: C18H23N5O
SMILES:   O1CCN(CC1)CCCNC1=Nc2c(-n3c1cnc3C)cccc2
InChI:   InChI=1/C18H23N5O/c1-14-20-13-17-18(19-7-4-8-22-9-11-24-12-10-22)21-15-5-2-3-6-16(15)23(14)17/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.3278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.416 g/mol  logS: -2.66258  SlogP: 1.88432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208082  Sterimol/B1: 2.78461  Sterimol/B2: 2.89005  Sterimol/B3: 3.39076
  Sterimol/B4: 7.76593  Sterimol/L: 17.643 
 
 Surface and Volume Properties
  Accessible surface: 596.871  Positive charged surface: 455.242  Negative charged surface: 141.629  Volume: 322.875
  Hydrophobic surface: 531.189  Hydrophilic surface: 65.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02614774
PEAKDALE-ZINC01740234