MMsINC Database Search


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MMsINC code: MMs02678916

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C(NC1CCCCC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H20N2O/c19-16(18-13-6-2-1-3-7-13)10-12-11-17-15-9-5-4-8-14(12)15/h4-5,8-9,11,13,17H,1-3,6-7,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2216 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.35352	SlogP: 3.15927	Reactive groups: 0

Topological Properties
Globularity: 0.0799971	Sterimol/B1: 2.56277	Sterimol/B2: 3.43992	Sterimol/B3: 3.92459
Sterimol/B4: 6.68864	Sterimol/L: 15.2048

Surface and Volume Properties
Accessible surface: 520.085	Positive charged surface: 357.437	Negative charged surface: 159.039	Volume: 266.75
Hydrophobic surface: 439.452	Hydrophilic surface: 80.633

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.