MMsINC Database Search


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MMsINC code: MMs00130397

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(NC1CCc2c1cccc2)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H18N2O/c22-19(11-14-12-20-17-8-4-3-7-16(14)17)21-18-10-9-13-5-1-2-6-15(13)18/h1-8,12,18,20H,9-11H2,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0422 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.03592	SlogP: 3.60954	Reactive groups: 0

Topological Properties
Globularity: 0.0684089	Sterimol/B1: 2.74002	Sterimol/B2: 2.78436	Sterimol/B3: 4.21994
Sterimol/B4: 6.62801	Sterimol/L: 15.846

Surface and Volume Properties
Accessible surface: 551.035	Positive charged surface: 335.598	Negative charged surface: 211.684	Volume: 293.125
Hydrophobic surface: 479.233	Hydrophilic surface: 71.802

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.