MMsINC Database Search


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MMsINC code: MMs00585619

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1cc(cc(c1)C)C

InChI:

InChI=1/C16H13NO2/c1-10-7-11(2)9-12(8-10)17-15(18)13-5-3-4-6-14(13)16(17)19/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0072 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.70643	SlogP: 3.10404	Reactive groups: 0

Topological Properties
Globularity: 0.00817918	Sterimol/B1: 2.246	Sterimol/B2: 2.51247	Sterimol/B3: 2.51736
Sterimol/B4: 7.25092	Sterimol/L: 13.735

Surface and Volume Properties
Accessible surface: 473.593	Positive charged surface: 260.087	Negative charged surface: 213.506	Volume: 242.75
Hydrophobic surface: 403.77	Hydrophilic surface: 69.823

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.