MMsINC Database Search


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MMsINC code: MMs00494127

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(N1CCc2[nH]c3c(c2C1)cccc3)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8294 kcal/mol

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

Topological Properties
Globularity: 0.0918338	Sterimol/B1: 3.15676	Sterimol/B2: 3.67423	Sterimol/B3: 3.90603
Sterimol/B4: 7.50053	Sterimol/L: 14.4264

Surface and Volume Properties
Accessible surface: 531.899	Positive charged surface: 327.716	Negative charged surface: 198.418	Volume: 292.125
Hydrophobic surface: 470.809	Hydrophilic surface: 61.09

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.