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NCID-ZINC04429915

 MMsINC code: MMs02387850
Type: Neutral
Formula: C24H35N3O
SMILES:   OC1CCC2C(CC3N(C2)CCc2c3[nH]c3c2cccc3)C1CNCCCC
InChI:   InChI=1/C24H35N3O/c1-2-3-11-25-14-20-19-13-22-24-18(17-6-4-5-7-21(17)26-24)10-12-27(22)15-16(19)8-9-23(20)28/h4-7,16,19-20,22-23,25-26,28H,2-3,8-15H2,1H3/t16-,19-,20-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.564 g/mol  logS: -3.6236  SlogP: 3.95927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554301  Sterimol/B1: 3.20495  Sterimol/B2: 3.26217  Sterimol/B3: 4.15328
  Sterimol/B4: 8.81628  Sterimol/L: 18.7726 
 
 Surface and Volume Properties
  Accessible surface: 681.129  Positive charged surface: 529.578  Negative charged surface: 145.663  Volume: 398.375
  Hydrophobic surface: 594.713  Hydrophilic surface: 86.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02387851
NCID-ZINC04429915