MMsINC Database Search


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MMsINC code: MMs02107252

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C(=O)c1n(c2c(c1)cccc2)Cc1ccc(cc1)C)C

InChI:

InChI=1/C18H17NO2/c1-13-7-9-14(10-8-13)12-19-16-6-4-3-5-15(16)11-17(19)18(20)21-2/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7355 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.34526	SlogP: 4.05102	Reactive groups: 0

Topological Properties
Globularity: 0.134398	Sterimol/B1: 2.32561	Sterimol/B2: 2.55334	Sterimol/B3: 4.88096
Sterimol/B4: 8.83171	Sterimol/L: 13.4322

Surface and Volume Properties
Accessible surface: 517.641	Positive charged surface: 306.565	Negative charged surface: 205.106	Volume: 283.375
Hydrophobic surface: 466.479	Hydrophilic surface: 51.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.