MMsINC Database Search


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MMsINC code: MMs01450998

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(C)c1cc2c(cc1C(=O)NC(CC)CC)cccc2

InChI:

InChI=1/C17H21NO2/c1-4-14(5-2)18-17(19)15-10-12-8-6-7-9-13(12)11-16(15)20-3/h6-11,14H,4-5H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7934 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -4.51723	SlogP: 3.7668	Reactive groups: 0

Topological Properties
Globularity: 0.103521	Sterimol/B1: 2.20674	Sterimol/B2: 3.27657	Sterimol/B3: 5.83562
Sterimol/B4: 7.95432	Sterimol/L: 14.1805

Surface and Volume Properties
Accessible surface: 530.262	Positive charged surface: 362.515	Negative charged surface: 156.356	Volume: 283.875
Hydrophobic surface: 469.492	Hydrophilic surface: 60.77

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.