MMsINC Database Search


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MMsINC code: MMs00102598

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O1CCC2(c3c(N(Cc4ccccc4)C12C)cccc3)C

InChI:

InChI=1/C19H21NO/c1-18-12-13-21-19(18,2)20(14-15-8-4-3-5-9-15)17-11-7-6-10-16(17)18/h3-11H,12-14H2,1-2H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.149 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.21681	SlogP: 4.3674	Reactive groups: 0

Topological Properties
Globularity: 0.154495	Sterimol/B1: 2.00843	Sterimol/B2: 4.35924	Sterimol/B3: 5.80303
Sterimol/B4: 6.4109	Sterimol/L: 13.1731

Surface and Volume Properties
Accessible surface: 488.683	Positive charged surface: 311.704	Negative charged surface: 176.979	Volume: 289.875
Hydrophobic surface: 441.127	Hydrophilic surface: 47.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.