MMsINC Database Search


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MMsINC code: MMs02276612

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O=C1Nc2c3c(CCCC13CCCC=C)ccc2

InChI:

InChI=1/C16H19NO/c1-2-3-4-10-16-11-6-8-12-7-5-9-13(14(12)16)17-15(16)18/h2,5,7,9H,1,3-4,6,8,10-11H2,(H,17,18)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.599 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -4.76976	SlogP: 3.56907	Reactive groups: 0

Topological Properties
Globularity: 0.139221	Sterimol/B1: 2.69555	Sterimol/B2: 4.14009	Sterimol/B3: 4.53396
Sterimol/B4: 5.02703	Sterimol/L: 14.5862

Surface and Volume Properties
Accessible surface: 473.611	Positive charged surface: 302.067	Negative charged surface: 171.544	Volume: 250
Hydrophobic surface: 358.284	Hydrophilic surface: 115.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.