MMsINC Database Search


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MMsINC code: MMs00628461

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O=C1N(c2c(cccc2CC)CC)C(=O)c2c1c([N+](=O)[O-])ccc2

InChI:

InChI=1/C18H16N2O4/c1-3-11-7-5-8-12(4-2)16(11)19-17(21)13-9-6-10-14(20(23)24)15(13)18(19)22/h5-10H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.836 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -5.9002	SlogP: 3.52014	Reactive groups: 0

Topological Properties
Globularity: 0.200504	Sterimol/B1: 2.29905	Sterimol/B2: 4.08894	Sterimol/B3: 4.62469
Sterimol/B4: 8.80513	Sterimol/L: 13.8019

Surface and Volume Properties
Accessible surface: 524.049	Positive charged surface: 262.075	Negative charged surface: 261.973	Volume: 296.75
Hydrophobic surface: 377.672	Hydrophilic surface: 146.377

Pharmacophoric Properties
Hydrogen bond donors: 0	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.