MMsINC Database Search


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MMsINC code: MMs01624470

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)Cc2c3c([nH]c2)cccc3)cc1)C

InChI:

InChI=1/C18H16N2O3/c1-23-18(22)12-6-8-14(9-7-12)20-17(21)10-13-11-19-16-5-3-2-4-15(13)16/h2-9,11,19H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6161 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.08797	SlogP: 3.13567	Reactive groups: 0

Topological Properties
Globularity: 0.0845067	Sterimol/B1: 3.34706	Sterimol/B2: 3.42101	Sterimol/B3: 4.49855
Sterimol/B4: 5.47357	Sterimol/L: 17.6573

Surface and Volume Properties
Accessible surface: 571.148	Positive charged surface: 362.87	Negative charged surface: 204.524	Volume: 294.5
Hydrophobic surface: 447.024	Hydrophilic surface: 124.124

Pharmacophoric Properties
Hydrogen bond donors: 2	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.