MMsINC Database Search


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MMsINC code: MMs02677703

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

Oc1ccc(cc1NC(=O)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C18H15NO2/c1-12-9-10-17(20)16(11-12)19-18(21)15-8-4-6-13-5-2-3-7-14(13)15/h2-11,20H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6456 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -5.34472	SlogP: 4.10612	Reactive groups: 0

Topological Properties
Globularity: 0.0215709	Sterimol/B1: 2.52903	Sterimol/B2: 2.66272	Sterimol/B3: 3.28879
Sterimol/B4: 7.29599	Sterimol/L: 14.8776

Surface and Volume Properties
Accessible surface: 506.94	Positive charged surface: 286.375	Negative charged surface: 210.814	Volume: 271.375
Hydrophobic surface: 437.604	Hydrophilic surface: 69.336

Pharmacophoric Properties
Hydrogen bond donors: 2	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.