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PUBCHEM-ZINC06583933

 MMsINC code: MMs03809060
Type: Neutral
Formula: C23H27N5O
SMILES:   O=C(N1CCN(CC1)c1ncccc1NC1CCCC1)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C23H27N5O/c29-23(21-16-17-6-1-4-9-19(17)26-21)28-14-12-27(13-15-28)22-20(10-5-11-24-22)25-18-7-2-3-8-18/h1,4-6,9-11,16,18,25-26H,2-3,7-8,12-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.503 g/mol  logS: -3.54393  SlogP: 3.8798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950793  Sterimol/B1: 2.93928  Sterimol/B2: 4.32848  Sterimol/B3: 5.66397
  Sterimol/B4: 7.11943  Sterimol/L: 18.3415 
 
 Surface and Volume Properties
  Accessible surface: 685.379  Positive charged surface: 479.078  Negative charged surface: 200.618  Volume: 386.875
  Hydrophobic surface: 617.641  Hydrophilic surface: 67.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.