MMsINC Database Search


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MMsINC code: MMs00076118

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(C)c1cc2c(N(C(=O)\C=C\C)C(C=C2C)(C)C)cc1

InChI:

InChI=1/C17H21NO2/c1-6-7-16(19)18-15-9-8-13(20-5)10-14(15)12(2)11-17(18,3)4/h6-11H,1-5H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.003 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.97103	SlogP: 3.7998	Reactive groups: 0

Topological Properties
Globularity: 0.153562	Sterimol/B1: 2.52797	Sterimol/B2: 3.20381	Sterimol/B3: 4.73707
Sterimol/B4: 10.4299	Sterimol/L: 13.263

Surface and Volume Properties
Accessible surface: 513.942	Positive charged surface: 347.047	Negative charged surface: 166.895	Volume: 279.75
Hydrophobic surface: 430.474	Hydrophilic surface: 83.468

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.