MMsINC Database Search


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MMsINC code: MMs00451470

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1CC)cccc2

InChI:

InChI=1/C15H19NO2/c1-3-5-10-16-13-9-7-6-8-12(13)14(17)11(4-2)15(16)18/h6-9,17H,3-5,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2511 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -3.35965	SlogP: 3.5124	Reactive groups: 0

Topological Properties
Globularity: 0.0846503	Sterimol/B1: 2.13937	Sterimol/B2: 3.99648	Sterimol/B3: 3.99713
Sterimol/B4: 7.22966	Sterimol/L: 13.0119

Surface and Volume Properties
Accessible surface: 484.207	Positive charged surface: 319.029	Negative charged surface: 165.178	Volume: 254
Hydrophobic surface: 385.528	Hydrophilic surface: 98.679

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.