MMsINC Database Search


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MMsINC code: MMs02220418

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O=C1N(C(=O)c2c1c(ccc2C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H15NO2/c1-10-4-8-13(9-5-10)18-16(19)14-11(2)6-7-12(3)15(14)17(18)20/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.843 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -5.18035	SlogP: 3.41246	Reactive groups: 0

Topological Properties
Globularity: 0.0103116	Sterimol/B1: 2.10275	Sterimol/B2: 2.51213	Sterimol/B3: 4.86941
Sterimol/B4: 4.86996	Sterimol/L: 14.6468

Surface and Volume Properties
Accessible surface: 489.419	Positive charged surface: 282.532	Negative charged surface: 206.887	Volume: 261.125
Hydrophobic surface: 436.025	Hydrophilic surface: 53.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.