MMsINC Database Search


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MMsINC code: MMs03070915

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

OC(=O)C1N(CCCC1)Cc1c(cccc1C)CC

InChI:

InChI=1/C16H23NO2/c1-3-13-8-6-7-12(2)14(13)11-17-10-5-4-9-15(17)16(18)19/h6-8,15H,3-5,9-11H2,1-2H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7282 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.46938	SlogP: 3.26289	Reactive groups: 0

Topological Properties
Globularity: 0.233988	Sterimol/B1: 2.43687	Sterimol/B2: 3.82136	Sterimol/B3: 4.07554
Sterimol/B4: 7.85519	Sterimol/L: 12.0411

Surface and Volume Properties
Accessible surface: 479.12	Positive charged surface: 332.555	Negative charged surface: 146.566	Volume: 273.625
Hydrophobic surface: 390.319	Hydrophilic surface: 88.801

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.