MMsINC Database Search


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MMsINC code: MMs01062924

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNC1CCCC1)C

InChI:

InChI=1/C16H20N2O2/c1-18-14-9-5-4-8-12(14)13(15(18)16(19)20)10-17-11-6-2-3-7-11/h4-5,8-9,11,17H,2-3,6-7,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6169 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.38753	SlogP: 3.5343	Reactive groups: 0

Topological Properties
Globularity: 0.0594695	Sterimol/B1: 2.93527	Sterimol/B2: 3.52264	Sterimol/B3: 4.2183
Sterimol/B4: 7.45326	Sterimol/L: 13.6916

Surface and Volume Properties
Accessible surface: 513.595	Positive charged surface: 364.705	Negative charged surface: 144.419	Volume: 273.375
Hydrophobic surface: 414.554	Hydrophilic surface: 99.041

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