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CHEMDIV-ZINC04686248

 MMsINC code: MMs00941966
Type: Neutral
Formula: C24H35N3O3
SMILES:   O1CCN(CC1)CCCN1C(c2c(cccc2)C1=O)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C24H35N3O3/c28-23(25-19-9-4-2-1-3-5-10-19)22-20-11-6-7-12-21(20)24(29)27(22)14-8-13-26-15-17-30-18-16-26/h6-7,11-12,19,22H,1-5,8-10,13-18H2,(H,25,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.562 g/mol  logS: -4.61271  SlogP: 3.2304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730463  Sterimol/B1: 2.94108  Sterimol/B2: 3.29324  Sterimol/B3: 5.10086
  Sterimol/B4: 10.272  Sterimol/L: 17.486 
 
 Surface and Volume Properties
  Accessible surface: 716.588  Positive charged surface: 536.189  Negative charged surface: 180.399  Volume: 416.375
  Hydrophobic surface: 645.984  Hydrophilic surface: 70.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00941967
CHEMDIV-ZINC04686248