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MMsINC code: MMs00755467

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\NC1CCC(CC1)C

InChI:

InChI=1/C16H20N2O/c1-11-6-8-12(9-7-11)17-10-14-13-4-2-3-5-15(13)18-16(14)19/h2-5,10-12,17H,6-9H2,1H3,(H,18,19)/b14-10-/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5665 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.74483	SlogP: 3.1479	Reactive groups: 0

Topological Properties
Globularity: 0.0809289	Sterimol/B1: 2.78184	Sterimol/B2: 2.80037	Sterimol/B3: 5.08368
Sterimol/B4: 5.37559	Sterimol/L: 15.0759

Surface and Volume Properties
Accessible surface: 499.362	Positive charged surface: 335.477	Negative charged surface: 163.885	Volume: 264.25
Hydrophobic surface: 410.109	Hydrophilic surface: 89.253

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

MMs00755468
CHEMBRIDGE-ZINC03877163