MMsINC Database Search


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MMsINC code: MMs00611721

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O1CCCC1CNC(=O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C14H16N2O2/c17-14(15-9-11-5-3-7-18-11)13-8-10-4-1-2-6-12(10)16-13/h1-2,4,6,8,11,16H,3,5,7,9H2,(H,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.618 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.66885	SlogP: 2.0767	Reactive groups: 0

Topological Properties
Globularity: 0.0254189	Sterimol/B1: 2.95982	Sterimol/B2: 3.1868	Sterimol/B3: 3.93724
Sterimol/B4: 4.50544	Sterimol/L: 16.4142

Surface and Volume Properties
Accessible surface: 491.303	Positive charged surface: 317.305	Negative charged surface: 168.434	Volume: 240.25
Hydrophobic surface: 413.022	Hydrophilic surface: 78.281

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