MMsINC Database Search


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MMsINC code: MMs02334127

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O=C1c2c(-c3c1cccc3)c(ccc2)C(=O)NCCC

InChI:

InChI=1/C17H15NO2/c1-2-10-18-17(20)14-9-5-8-13-15(14)11-6-3-4-7-12(11)16(13)19/h3-9H,2,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6486 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.91368	SlogP: 3.0378	Reactive groups: 0

Topological Properties
Globularity: 0.028867	Sterimol/B1: 2.81915	Sterimol/B2: 3.45303	Sterimol/B3: 4.50977
Sterimol/B4: 7.01777	Sterimol/L: 14.5993

Surface and Volume Properties
Accessible surface: 496.512	Positive charged surface: 290.153	Negative charged surface: 196.537	Volume: 262.25
Hydrophobic surface: 395.322	Hydrophilic surface: 101.19

Pharmacophoric Properties
Hydrogen bond donors: 1	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.