MMsINC Database Search


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MMsINC code: MMs02342092

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

OC1CCCCC1CC(=O)NNc1ccccc1

InChI:

InChI=1/C14H20N2O2/c17-13-9-5-4-6-11(13)10-14(18)16-15-12-7-2-1-3-8-12/h1-3,7-8,11,13,15,17H,4-6,9-10H2,(H,16,18)/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2145 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -2.30934	SlogP: 2.0709	Reactive groups: 0

Topological Properties
Globularity: 0.0324054	Sterimol/B1: 2.90436	Sterimol/B2: 3.21018	Sterimol/B3: 3.90318
Sterimol/B4: 4.364	Sterimol/L: 16.3984

Surface and Volume Properties
Accessible surface: 497.088	Positive charged surface: 333.715	Negative charged surface: 163.373	Volume: 250.875
Hydrophobic surface: 400.757	Hydrophilic surface: 96.331

Pharmacophoric Properties
Hydrogen bond donors: 3	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.