MMsINC Database Search


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MMsINC code: MMs00463481

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C1N(CC(=O)N2C1CCC2)Cc1ccccc1

InChI:

InChI=1/C14H16N2O2/c17-13-10-15(9-11-5-2-1-3-6-11)14(18)12-7-4-8-16(12)13/h1-3,5-6,12H,4,7-10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7112 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.19282	SlogP: 1.2862	Reactive groups: 0

Topological Properties
Globularity: 0.0834888	Sterimol/B1: 2.12263	Sterimol/B2: 3.51419	Sterimol/B3: 4.58253
Sterimol/B4: 5.33355	Sterimol/L: 13.6263

Surface and Volume Properties
Accessible surface: 456.13	Positive charged surface: 307.881	Negative charged surface: 148.248	Volume: 238.75
Hydrophobic surface: 377.822	Hydrophilic surface: 78.308

Pharmacophoric Properties
Hydrogen bond donors: 0	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.