MMsINC Database Search


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MMsINC code: MMs02368071

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(c1c(c[n+]([O-])cc1)c3C)C

InChI:

InChI=1/C18H16N2O2/c1-10-15-9-20(21)7-6-13(15)11(2)18-17(10)14-8-12(22-3)4-5-16(14)19-18/h4-9,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4078 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -5.15926	SlogP: 3.73314	Reactive groups: 0

Topological Properties
Globularity: 0.00964047	Sterimol/B1: 2.14299	Sterimol/B2: 2.51259	Sterimol/B3: 2.52198
Sterimol/B4: 7.58684	Sterimol/L: 15.8563

Surface and Volume Properties
Accessible surface: 509.474	Positive charged surface: 272.687	Negative charged surface: 213.696	Volume: 282.375
Hydrophobic surface: 439.732	Hydrophilic surface: 69.742

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.