MMsINC Database Search


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MMsINC code: MMs02218162

Type: Neutral
Formula: C₁₉H₁₅NO

SMILES:

O=C(Nc1c2c3c(CCc3ccc2)cc1)c1ccccc1

InChI:

InChI=1/C19H15NO/c21-19(15-5-2-1-3-6-15)20-17-12-11-14-10-9-13-7-4-8-16(17)18(13)14/h1-8,11-12H,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1583 kcal/mol

Physical Properties
Molecular Weight: 273.335 g/mol	logS: -6.07855	SlogP: 4.19064	Reactive groups: 0

Topological Properties
Globularity: 0.0151531	Sterimol/B1: 2.47125	Sterimol/B2: 2.67255	Sterimol/B3: 4.79996
Sterimol/B4: 5.184	Sterimol/L: 15.7055

Surface and Volume Properties
Accessible surface: 505.656	Positive charged surface: 279.141	Negative charged surface: 216.768	Volume: 271.875
Hydrophobic surface: 475.122	Hydrophilic surface: 30.534

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.