MMsINC Database Search


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MMsINC code: MMs02144672

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C(Cc1cc(ccc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H15NO/c1-12-5-4-6-13(9-12)10-17(19)15-11-18-16-8-3-2-7-14(15)16/h2-9,11,18H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0977 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.28298	SlogP: 3.90169	Reactive groups: 0

Topological Properties
Globularity: 0.0903888	Sterimol/B1: 2.24713	Sterimol/B2: 3.63224	Sterimol/B3: 5.29109
Sterimol/B4: 5.92915	Sterimol/L: 14.8646

Surface and Volume Properties
Accessible surface: 494.781	Positive charged surface: 277.918	Negative charged surface: 211.218	Volume: 256.125
Hydrophobic surface: 428.123	Hydrophilic surface: 66.658

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.