MMsINC Database Search


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MMsINC code: MMs01874174

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(NC(C)C)CCc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C15H20N2O/c1-10(2)16-15(18)9-8-12-11(3)17-14-7-5-4-6-13(12)14/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)=24.5695 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.73211	SlogP: 2.93349	Reactive groups: 0

Topological Properties
Globularity: 0.054103	Sterimol/B1: 2.12768	Sterimol/B2: 3.09435	Sterimol/B3: 3.60273
Sterimol/B4: 8.32878	Sterimol/L: 15.268

Surface and Volume Properties
Accessible surface: 512.525	Positive charged surface: 335.119	Negative charged surface: 172.411	Volume: 259.375
Hydrophobic surface: 403.882	Hydrophilic surface: 108.643

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.