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NCID-ZINC04411118

MMsINC code: MMs02385784

Type: Neutral
Formula: C24H30ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCC(N3CCCCC3)C)c2cc1
InChI:   InChI=1/C24H30ClN3O/c1-17(28-13-4-3-5-14-28)7-6-12-26-24-20-10-8-18(25)15-23(20)27-22-11-9-19(29-2)16-21(22)24/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=131.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.977 g/mol  logS: -5.78402  SlogP: 6.1165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557626  Sterimol/B1: 2.32482  Sterimol/B2: 4.60045  Sterimol/B3: 5.01976
  Sterimol/B4: 10.0642  Sterimol/L: 16.5256 
 
 Surface and Volume Properties
  Accessible surface: 706.796  Positive charged surface: 471.835  Negative charged surface: 226.842  Volume: 411.125
  Hydrophobic surface: 635.449  Hydrophilic surface: 71.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02385785
NCID-ZINC04411118