MMsINC Database Search


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MMsINC code: MMs00489195

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)C(C)(C)C

InChI:

InChI=1/C15H20N2O/c1-15(2,3)14(18)16-9-8-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,17H,8-9H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.827 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.49505	SlogP: 2.87267	Reactive groups: 0

Topological Properties
Globularity: 0.0606335	Sterimol/B1: 2.23268	Sterimol/B2: 4.12408	Sterimol/B3: 4.55357
Sterimol/B4: 5.20885	Sterimol/L: 15.1739

Surface and Volume Properties
Accessible surface: 505.336	Positive charged surface: 324.91	Negative charged surface: 176.42	Volume: 259.25
Hydrophobic surface: 375.411	Hydrophilic surface: 129.925

Pharmacophoric Properties
Hydrogen bond donors: 2	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.