MMsINC Database Search


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MMsINC code: MMs01074446

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.591 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.07638	SlogP: 1.85937	Reactive groups: 0

Topological Properties
Globularity: 0.0319259	Sterimol/B1: 2.5631	Sterimol/B2: 2.75463	Sterimol/B3: 2.80951
Sterimol/B4: 6.60877	Sterimol/L: 13.99

Surface and Volume Properties
Accessible surface: 461.963	Positive charged surface: 272.235	Negative charged surface: 185.008	Volume: 233.25
Hydrophobic surface: 340.071	Hydrophilic surface: 121.892

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.