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NCID-ZINC05202466

 MMsINC code: MMs02448030
Type: Neutral
Formula: C24H35N3O2
SMILES:   O1CCN(CC1)CCC(CNC(=O)CN(CC)CC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H35N3O2/c1-3-26(4-2)19-24(28)25-18-21(12-13-27-14-16-29-17-15-27)23-11-7-9-20-8-5-6-10-22(20)23/h5-11,21H,3-4,12-19H2,1-2H3,(H,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.563 g/mol  logS: -4.28837  SlogP: 3.1037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870902  Sterimol/B1: 4.04255  Sterimol/B2: 5.98782  Sterimol/B3: 6.24061
  Sterimol/B4: 6.55638  Sterimol/L: 18.3113 
 
 Surface and Volume Properties
  Accessible surface: 736.254  Positive charged surface: 548.066  Negative charged surface: 183.591  Volume: 420.125
  Hydrophobic surface: 646.614  Hydrophilic surface: 89.64
 
 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


MMs02448031
NCID-ZINC05202466