MMsINC Database Search


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MMsINC code: MMs02146153

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

OC(=O)CCCN1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C15H19NO2/c17-15(18)7-4-10-16-11-8-14(9-12-16)13-5-2-1-3-6-13/h1-3,5-6,8H,4,7,9-12H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7288 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -1.88203	SlogP: 2.6405	Reactive groups: 0

Topological Properties
Globularity: 0.0721092	Sterimol/B1: 3.05864	Sterimol/B2: 3.60061	Sterimol/B3: 3.81533
Sterimol/B4: 4.89073	Sterimol/L: 17.1643

Surface and Volume Properties
Accessible surface: 503.79	Positive charged surface: 344.76	Negative charged surface: 159.03	Volume: 255.625
Hydrophobic surface: 388.001	Hydrophilic surface: 115.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.