MMsINC Database Search


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MMsINC code: MMs00552205

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCC=C)c1ccccc1

InChI:

InChI=1/C14H16N2O2/c1-2-8-15-14(18)11-9-13(17)16(10-11)12-6-4-3-5-7-12/h2-7,11H,1,8-10H2,(H,15,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3692 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -1.93702	SlogP: 1.3417	Reactive groups: 0

Topological Properties
Globularity: 0.0202155	Sterimol/B1: 2.74729	Sterimol/B2: 3.4694	Sterimol/B3: 3.77558
Sterimol/B4: 4.59213	Sterimol/L: 17.174

Surface and Volume Properties
Accessible surface: 488.497	Positive charged surface: 298.943	Negative charged surface: 189.555	Volume: 247.75
Hydrophobic surface: 351.074	Hydrophilic surface: 137.423

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.