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IBS-ZINC06664317

 MMsINC code: MMs01963580
Type: Neutral
Formula: C18H23N5O3
SMILES:   O1CCCC1CNC(=O)CCNC(=O)N1CCn2c3c(nc12)cccc3
InChI:   InChI=1/C18H23N5O3/c24-16(20-12-13-4-3-11-26-13)7-8-19-18(25)23-10-9-22-15-6-2-1-5-14(15)21-17(22)23/h1-2,5-6,13H,3-4,7-12H2,(H,19,25)(H,20,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=34.6599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.414 g/mol  logS: -3.136  SlogP: 1.5176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142648  Sterimol/B1: 2.56233  Sterimol/B2: 2.84514  Sterimol/B3: 3.49603
  Sterimol/B4: 8.95666  Sterimol/L: 19.528 
 
 Surface and Volume Properties
  Accessible surface: 665.619  Positive charged surface: 488.75  Negative charged surface: 176.869  Volume: 338.375
  Hydrophobic surface: 533.529  Hydrophilic surface: 132.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.