MMsINC Database Search


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MMsINC code: MMs00588282

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

O=C(Cc1ccccc1)c1n(c2c(cccc2)c1C)C

InChI:

InChI=1/C18H17NO/c1-13-15-10-6-7-11-16(15)19(2)18(13)17(20)12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3227 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -4.01646	SlogP: 4.27129	Reactive groups: 0

Topological Properties
Globularity: 0.0261266	Sterimol/B1: 2.08241	Sterimol/B2: 3.04271	Sterimol/B3: 3.20355
Sterimol/B4: 7.15677	Sterimol/L: 15.9192

Surface and Volume Properties
Accessible surface: 507.669	Positive charged surface: 295.835	Negative charged surface: 206.182	Volume: 275.125
Hydrophobic surface: 482.129	Hydrophilic surface: 25.54

Pharmacophoric Properties
Hydrogen bond donors: 0	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.