MMsINC Database Search


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MMsINC code: MMs02432667

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O(\N=C(\CCCCC)/C(=O)N)Cc1ccccc1

InChI:

InChI=1/C14H20N2O2/c1-2-3-5-10-13(14(15)17)16-18-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3,(H2,15,17)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4887 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -3.95069	SlogP: 2.8912	Reactive groups: 0

Topological Properties
Globularity: 0.0836547	Sterimol/B1: 2.18636	Sterimol/B2: 3.50397	Sterimol/B3: 3.70628
Sterimol/B4: 9.50007	Sterimol/L: 13.7901

Surface and Volume Properties
Accessible surface: 548.468	Positive charged surface: 374.487	Negative charged surface: 173.98	Volume: 258.375
Hydrophobic surface: 402.234	Hydrophilic surface: 146.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.