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COMGENEX-ZINC06668980

 MMsINC code: MMs01177159
Type: Neutral
Formula: C22H29N3O
SMILES:   O=C(N(Cc1nccn1C)C1CCCc2c1cccc2)C1CCCCC1
InChI:   InChI=1/C22H29N3O/c1-24-15-14-23-21(24)16-25(22(26)18-9-3-2-4-10-18)20-13-7-11-17-8-5-6-12-19(17)20/h5-6,8,12,14-15,18,20H,2-4,7,9-11,13,16H2,1H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.494 g/mol  logS: -4.27835  SlogP: 5.12767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124478  Sterimol/B1: 2.70015  Sterimol/B2: 3.61299  Sterimol/B3: 4.55799
  Sterimol/B4: 7.63368  Sterimol/L: 14.758 
 
 Surface and Volume Properties
  Accessible surface: 553.198  Positive charged surface: 412.154  Negative charged surface: 141.044  Volume: 358.625
  Hydrophobic surface: 507.897  Hydrophilic surface: 45.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.