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IBS-ZINC02318615

 MMsINC code: MMs01831209
Type: Neutral
Formula: C26H31N3O
SMILES:   O=C(N1CCc2[nH]c3c(c2C1)cccc3)C(N1CCC(CC1)Cc1ccccc1)C
InChI:   InChI=1/C26H31N3O/c1-19(28-14-11-21(12-15-28)17-20-7-3-2-4-8-20)26(30)29-16-13-25-23(18-29)22-9-5-6-10-24(22)27-25/h2-10,19,21,27H,11-18H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -5.04834  SlogP: 4.66214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046187  Sterimol/B1: 2.37142  Sterimol/B2: 2.88344  Sterimol/B3: 4.80981
  Sterimol/B4: 8.01296  Sterimol/L: 20.714 
 
 Surface and Volume Properties
  Accessible surface: 696.604  Positive charged surface: 466.767  Negative charged surface: 224.135  Volume: 416.75
  Hydrophobic surface: 624.167  Hydrophilic surface: 72.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs01831210
IBS-ZINC02318615