MMsINC Database Search


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MMsINC code: MMs00822497

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O(C)c1ccc(cc1)CN1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C19H20N2O/c1-22-15-8-6-14(7-9-15)12-21-11-10-17-16-4-2-3-5-18(16)20-19(17)13-21/h2-9,20H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9084 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -3.7013	SlogP: 4.26757	Reactive groups: 0

Topological Properties
Globularity: 0.0683792	Sterimol/B1: 2.75217	Sterimol/B2: 3.69596	Sterimol/B3: 3.7983
Sterimol/B4: 7.25462	Sterimol/L: 16.5423

Surface and Volume Properties
Accessible surface: 553.467	Positive charged surface: 384.844	Negative charged surface: 162.787	Volume: 299.25
Hydrophobic surface: 505.424	Hydrophilic surface: 48.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00822498
CHEMBRIDGE-ZINC04990175