MMsINC Database Search


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MMsINC code: MMs00494115

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(N1CCc2c([nH]c3c2cccc3)C1)c1cc(ccc1)C

InChI:

InChI=1/C19H18N2O/c1-13-5-4-6-14(11-13)19(22)21-10-9-16-15-7-2-3-8-17(15)20-18(16)12-21/h2-8,11,20H,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7577 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.29353	SlogP: 3.94119	Reactive groups: 0

Topological Properties
Globularity: 0.127835	Sterimol/B1: 2.14403	Sterimol/B2: 3.84999	Sterimol/B3: 5.87014
Sterimol/B4: 5.89369	Sterimol/L: 15.4673

Surface and Volume Properties
Accessible surface: 535.784	Positive charged surface: 328.395	Negative charged surface: 201.898	Volume: 291.25
Hydrophobic surface: 472.444	Hydrophilic surface: 63.34

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.