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PUBCHEM-ZINC06002577

 MMsINC code: MMs03484568
Type: Neutral
Formula: C20H26N2O
SMILES:   O(C)c1cc2N=C3C4(C5N(CCCC5(CC3)CC)CC4)c2cc1
InChI:   InChI=1/C20H26N2O/c1-3-19-8-4-11-22-12-10-20(18(19)22)15-6-5-14(23-2)13-16(15)21-17(20)7-9-19/h5-6,13,18H,3-4,7-12H2,1-2H3/t18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.441 g/mol  logS: -3.65062  SlogP: 4.0774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204475  Sterimol/B1: 2.44542  Sterimol/B2: 2.50503  Sterimol/B3: 5.65024
  Sterimol/B4: 6.55331  Sterimol/L: 14.6385 
 
 Surface and Volume Properties
  Accessible surface: 514.045  Positive charged surface: 392.097  Negative charged surface: 121.948  Volume: 312.25
  Hydrophobic surface: 470.41  Hydrophilic surface: 43.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03484569
PUBCHEM-ZINC06002577