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IBS-ZINC02316256

 MMsINC code: MMs01830697
Type: Neutral
Formula: C21H29N3O
SMILES:   O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)CN1CC(CC(C1)C)C
InChI:   InChI=1/C21H29N3O/c1-14-4-5-19-17(9-14)18-12-24(7-6-20(18)22-19)21(25)13-23-10-15(2)8-16(3)11-23/h4-5,9,15-16,22H,6-8,10-13H2,1-3H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -3.58121  SlogP: 3.60529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047597  Sterimol/B1: 2.31834  Sterimol/B2: 3.36935  Sterimol/B3: 3.82987
  Sterimol/B4: 7.75957  Sterimol/L: 18.544 
 
 Surface and Volume Properties
  Accessible surface: 625.007  Positive charged surface: 464.295  Negative charged surface: 155.084  Volume: 353.125
  Hydrophobic surface: 532.281  Hydrophilic surface: 92.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01830698
IBS-ZINC02316256