MMsINC Database Search


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MMsINC code: MMs00060081

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O1CCCC1CNC(=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C14H20N2O2/c1-16(2)12-7-5-11(6-8-12)14(17)15-10-13-4-3-9-18-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,15,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.184 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -2.15344	SlogP: 1.6614	Reactive groups: 0

Topological Properties
Globularity: 0.0216376	Sterimol/B1: 2.95087	Sterimol/B2: 3.19825	Sterimol/B3: 3.97176
Sterimol/B4: 4.35017	Sterimol/L: 16.7038

Surface and Volume Properties
Accessible surface: 510.593	Positive charged surface: 394.211	Negative charged surface: 116.382	Volume: 255.375
Hydrophobic surface: 458.763	Hydrophilic surface: 51.83

Pharmacophoric Properties
Hydrogen bond donors: 1	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.