MMsINC Database Search


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MMsINC code: MMs00418198

Type: Neutral
Formula: C₁₄H₂₂N₂O₂

SMILES:

o1cccc1CNCC(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C14H22N2O2/c1-11-6-12(2)10-16(9-11)14(17)8-15-7-13-4-3-5-18-13/h3-5,11-12,15H,6-10H2,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2859 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -2.10122	SlogP: 2.1401	Reactive groups: 0

Topological Properties
Globularity: 0.0784936	Sterimol/B1: 2.21789	Sterimol/B2: 3.13917	Sterimol/B3: 4.11408
Sterimol/B4: 6.63223	Sterimol/L: 15.326

Surface and Volume Properties
Accessible surface: 512.855	Positive charged surface: 350.098	Negative charged surface: 162.757	Volume: 260.75
Hydrophobic surface: 409.621	Hydrophilic surface: 103.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.