MMsINC Database Search


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MMsINC code: MMs00842670

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C(NC1CC1)CCCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C16H20N2O/c1-18-11-12(14-6-2-3-7-15(14)18)5-4-8-16(19)17-13-9-10-13/h2-3,6-7,11,13H,4-5,8-10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2995 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -2.41246	SlogP: 3.13877	Reactive groups: 0

Topological Properties
Globularity: 0.0526226	Sterimol/B1: 2.4067	Sterimol/B2: 2.61531	Sterimol/B3: 4.21897
Sterimol/B4: 7.6337	Sterimol/L: 15.9002

Surface and Volume Properties
Accessible surface: 542.615	Positive charged surface: 374.768	Negative charged surface: 163.097	Volume: 275.375
Hydrophobic surface: 436.107	Hydrophilic surface: 106.508

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.