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NCID-ZINC01582503

 MMsINC code: MMs02239566
Type: Neutral
Formula: C18H21N5O
SMILES:   O=C1N(C(=Nc2n(ncc12)CN1CCCCC1)C)c1ccccc1
InChI:   InChI=1/C18H21N5O/c1-14-20-17-16(18(24)23(14)15-8-4-2-5-9-15)12-19-22(17)13-21-10-6-3-7-11-21/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.4 g/mol  logS: -2.91553  SlogP: 3.3032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922562  Sterimol/B1: 2.10885  Sterimol/B2: 2.7009  Sterimol/B3: 5.12928
  Sterimol/B4: 7.34151  Sterimol/L: 16.8427 
 
 Surface and Volume Properties
  Accessible surface: 581.644  Positive charged surface: 406.196  Negative charged surface: 175.448  Volume: 317.625
  Hydrophobic surface: 515.737  Hydrophilic surface: 65.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.