MMsINC Database Search


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MMsINC code: MMs01962154

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(N(CC)CC)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C15H20N2O/c1-5-17(6-2)15(18)12-7-8-14-13(9-12)10(3)11(4)16-14/h7-9,16H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9068 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.8432	SlogP: 3.26674	Reactive groups: 0

Topological Properties
Globularity: 0.0465129	Sterimol/B1: 2.64404	Sterimol/B2: 3.69745	Sterimol/B3: 4.70695
Sterimol/B4: 4.8786	Sterimol/L: 14.8033

Surface and Volume Properties
Accessible surface: 482.721	Positive charged surface: 307.056	Negative charged surface: 170.922	Volume: 259.25
Hydrophobic surface: 386.141	Hydrophilic surface: 96.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.