MMsINC Database Search


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MMsINC code: MMs00842501

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C(NC1CC1)CCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C15H18N2O/c1-17-10-11(13-4-2-3-5-14(13)17)6-9-15(18)16-12-7-8-12/h2-5,10,12H,6-9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7829 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.21069	SlogP: 2.74867	Reactive groups: 0

Topological Properties
Globularity: 0.0486779	Sterimol/B1: 2.40219	Sterimol/B2: 2.77234	Sterimol/B3: 3.94686
Sterimol/B4: 7.62793	Sterimol/L: 15.202

Surface and Volume Properties
Accessible surface: 514.961	Positive charged surface: 348.725	Negative charged surface: 161.486	Volume: 255
Hydrophobic surface: 407.202	Hydrophilic surface: 107.759

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.