MMsINC Database Search


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MMsINC code: MMs00912495

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

OC(=O)CCc1n(CCCC)c(cc1)-c1ccccc1

InChI:

InChI=1/C17H21NO2/c1-2-3-13-18-15(10-12-17(19)20)9-11-16(18)14-7-5-4-6-8-14/h4-9,11H,2-3,10,12-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3978 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.2272	SlogP: 4.23877	Reactive groups: 0

Topological Properties
Globularity: 0.0640441	Sterimol/B1: 2.3174	Sterimol/B2: 2.49766	Sterimol/B3: 3.91237
Sterimol/B4: 9.11694	Sterimol/L: 15.2577

Surface and Volume Properties
Accessible surface: 520.782	Positive charged surface: 316.729	Negative charged surface: 204.053	Volume: 284.875
Hydrophobic surface: 391.323	Hydrophilic surface: 129.459

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

MMs00912496
CHEMDIV-ZINC03634678