MMsINC Database Search


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MMsINC code: MMs00532256

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=C(C(=O)N1CCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H14N2O2/c17-13(14(18)16-7-3-4-8-16)11-9-15-12-6-2-1-5-10(11)12/h1-2,5-6,9,15H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7127 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.59865	SlogP: 1.973	Reactive groups: 0

Topological Properties
Globularity: 0.0171238	Sterimol/B1: 2.52791	Sterimol/B2: 2.63292	Sterimol/B3: 3.04626
Sterimol/B4: 6.0824	Sterimol/L: 14.9686

Surface and Volume Properties
Accessible surface: 458.427	Positive charged surface: 293.865	Negative charged surface: 158.718	Volume: 234.125
Hydrophobic surface: 364.07	Hydrophilic surface: 94.357

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.