MMsINC Database Search


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MMsINC code: MMs00853510

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(NCc1cc2cc([nH]c2cc1)C)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4256 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -3.37387	SlogP: 3.40502	Reactive groups: 0

Topological Properties
Globularity: 0.0554046	Sterimol/B1: 2.54637	Sterimol/B2: 3.06556	Sterimol/B3: 4.10326
Sterimol/B4: 5.80262	Sterimol/L: 17.1435

Surface and Volume Properties
Accessible surface: 527.907	Positive charged surface: 350.223	Negative charged surface: 172.119	Volume: 260.875
Hydrophobic surface: 413.762	Hydrophilic surface: 114.145

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.