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CHEMDIV-ZINC04675739

 MMsINC code: MMs00941441
Type: Neutral
Formula: C27H35N3O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN(CCC)CCC
InChI:   InChI=1/C27H35N3O2/c1-4-17-30(18-5-2)19-9-16-28-27(31)24-20-26(29-25-11-8-7-10-23(24)25)21-12-14-22(15-13-21)32-6-3/h7-8,10-15,20H,4-6,9,16-19H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -6.04994  SlogP: 5.5424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417173  Sterimol/B1: 2.46109  Sterimol/B2: 6.0908  Sterimol/B3: 8.07707
  Sterimol/B4: 9.16032  Sterimol/L: 18.753 
 
 Surface and Volume Properties
  Accessible surface: 826.325  Positive charged surface: 563.869  Negative charged surface: 252.457  Volume: 457.5
  Hydrophobic surface: 697.558  Hydrophilic surface: 128.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00941442
CHEMDIV-ZINC04675739