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PUBCHEM-ZINC06381832

 MMsINC code: MMs03696332
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.967 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: 0.122144  Sterimol/B1: 1.969  Sterimol/B2: 4.63244  Sterimol/B3: 7.66735
  Sterimol/B4: 7.66876  Sterimol/L: 18.1786 
 
 Surface and Volume Properties
  Accessible surface: 729.571  Positive charged surface: 546.723  Negative charged surface: 178.54  Volume: 419
  Hydrophobic surface: 636.052  Hydrophilic surface: 93.519
 
 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


MMs03696333
PUBCHEM-ZINC06381832