MMsINC Database Search


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MMsINC code: MMs02323841

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C1Nc2c(C3C1Cc1[nH]c4c(c1C3)cccc4)cccc2

InChI:

InChI=1/C19H16N2O/c22-19-15-10-18-14(12-6-2-3-7-16(12)20-18)9-13(15)11-5-1-4-8-17(11)21-19/h1-8,13,15,20H,9-10H2,(H,21,22)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1626 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -3.85794	SlogP: 3.61854	Reactive groups: 0

Topological Properties
Globularity: 0.0191066	Sterimol/B1: 2.81073	Sterimol/B2: 3.05997	Sterimol/B3: 3.10013
Sterimol/B4: 7.18778	Sterimol/L: 15.2974

Surface and Volume Properties
Accessible surface: 496.594	Positive charged surface: 296.683	Negative charged surface: 194.068	Volume: 277.875
Hydrophobic surface: 403.983	Hydrophilic surface: 92.611

Pharmacophoric Properties
Hydrogen bond donors: 2	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.