MMsINC Database Search


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MMsINC code: MMs00130404

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(Nc1cc2CCCc2cc1)Cc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9267 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -5.06726	SlogP: 3.83771	Reactive groups: 0

Topological Properties
Globularity: 0.0885809	Sterimol/B1: 2.47529	Sterimol/B2: 3.24036	Sterimol/B3: 4.63147
Sterimol/B4: 6.99401	Sterimol/L: 16.4118

Surface and Volume Properties
Accessible surface: 559.798	Positive charged surface: 354.862	Negative charged surface: 201.075	Volume: 291.625
Hydrophobic surface: 477.088	Hydrophilic surface: 82.71

Pharmacophoric Properties
Hydrogen bond donors: 2	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.