MMsINC Database Search


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MMsINC code: MMs00710742

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O(CC=C)c1ccccc1CNc1ccc(cc1)C

InChI:

InChI=1/C17H19NO/c1-3-12-19-17-7-5-4-6-15(17)13-18-16-10-8-14(2)9-11-16/h3-11,18H,1,12-13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6858 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.96977	SlogP: 4.43832	Reactive groups: 0

Topological Properties
Globularity: 0.0766785	Sterimol/B1: 3.4635	Sterimol/B2: 3.96735	Sterimol/B3: 6.05852
Sterimol/B4: 6.20332	Sterimol/L: 14.856

Surface and Volume Properties
Accessible surface: 542.094	Positive charged surface: 324.532	Negative charged surface: 217.562	Volume: 275.25
Hydrophobic surface: 463.971	Hydrophilic surface: 78.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.