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COMGENEX-ZINC06723153

 MMsINC code: MMs01193833
Type: Neutral
Formula: C28H37N3O
SMILES:   O=C(NCCN1CCCC1)CC(c1ccc(cc1)C(C)(C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C28H37N3O/c1-28(2,3)22-13-11-21(12-14-22)24(19-27(32)29-15-18-31-16-7-8-17-31)25-20-30(4)26-10-6-5-9-23(25)26/h5-6,9-14,20,24H,7-8,15-19H2,1-4H3,(H,29,32)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.624 g/mol  logS: -5.77062  SlogP: 5.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927666  Sterimol/B1: 2.1649  Sterimol/B2: 4.10248  Sterimol/B3: 5.55965
  Sterimol/B4: 11.1731  Sterimol/L: 20.4226 
 
 Surface and Volume Properties
  Accessible surface: 797.231  Positive charged surface: 583.161  Negative charged surface: 211.537  Volume: 462
  Hydrophobic surface: 702.158  Hydrophilic surface: 95.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01193834
COMGENEX-ZINC06723153