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IBS-ZINC04321472

 MMsINC code: MMs01884651
Type: Neutral
Formula: C26H30N2O
SMILES:   OC1(CCCC1)c1cc2c3CCCC4N(CCn(c34)c2cc1)Cc1ccccc1
InChI:   InChI=1/C26H30N2O/c29-26(13-4-5-14-26)20-11-12-23-22(17-20)21-9-6-10-24-25(21)28(23)16-15-27(24)18-19-7-2-1-3-8-19/h1-3,7-8,11-12,17,24,29H,4-6,9-10,13-16,18H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.539 g/mol  logS: -4.82425  SlogP: 6.23587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559429  Sterimol/B1: 2.46459  Sterimol/B2: 3.26209  Sterimol/B3: 4.69599
  Sterimol/B4: 8.15802  Sterimol/L: 18.784 
 
 Surface and Volume Properties
  Accessible surface: 661.094  Positive charged surface: 462.915  Negative charged surface: 191.876  Volume: 398.75
  Hydrophobic surface: 620.007  Hydrophilic surface: 41.087
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01884652
IBS-ZINC04321472