MMsINC Database Search


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MMsINC code: MMs00341495

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O1c2c(cccc2)C(NC(C)c2ccccc2)=CC1=O

InChI:

InChI=1/C17H15NO2/c1-12(13-7-3-2-4-8-13)18-15-11-17(19)20-16-10-6-5-9-14(15)16/h2-12,18H,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2508 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.6986	SlogP: 3.3928	Reactive groups: 0

Topological Properties
Globularity: 0.0724815	Sterimol/B1: 2.21291	Sterimol/B2: 3.92956	Sterimol/B3: 4.90772
Sterimol/B4: 6.41966	Sterimol/L: 14.2868

Surface and Volume Properties
Accessible surface: 493.966	Positive charged surface: 260.885	Negative charged surface: 233.081	Volume: 264
Hydrophobic surface: 405.995	Hydrophilic surface: 87.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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.