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CHEMDIV-ZINC06782872

MMsINC code: MMs01022693

Type: Neutral
Formula: C26H33N3O2
SMILES:   O1CCN(CC1)CCNC(=O)CCCc1c2c(n(c1)Cc1ccccc1C)cccc2
InChI:   InChI=1/C26H33N3O2/c1-21-7-2-3-8-22(21)19-29-20-23(24-10-4-5-11-25(24)29)9-6-12-26(30)27-13-14-28-15-17-31-18-16-28/h2-5,7-8,10-11,20H,6,9,12-19H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.5744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -4.29127  SlogP: 4.03549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369218  Sterimol/B1: 2.49808  Sterimol/B2: 3.66246  Sterimol/B3: 4.14011
  Sterimol/B4: 9.47484  Sterimol/L: 23.2391 
 
 Surface and Volume Properties
  Accessible surface: 768.107  Positive charged surface: 549.768  Negative charged surface: 214.031  Volume: 438.875
  Hydrophobic surface: 687.824  Hydrophilic surface: 80.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01022694
CHEMDIV-ZINC06782872