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MMsINC code: MMs03031237

Type: Ionized
Formula: C₂₄H₂₁N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1c1c(cc2)cccc1)-c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C24H22N2O2/c1-3-26(4-2)18-12-9-17(10-13-18)22-15-20(24(27)28)23-19-8-6-5-7-16(19)11-14-21(23)25-22/h5-15H,3-4H2,1-2H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.605 kcal/mol

Physical Properties
Molecular Weight: 369.444 g/mol	logS: -7.05816	SlogP: 4.2647	Reactive groups: 0

Topological Properties
Globularity: 0.0360134	Sterimol/B1: 2.01109	Sterimol/B2: 4.00314	Sterimol/B3: 5.66517
Sterimol/B4: 6.04765	Sterimol/L: 18.7431

Surface and Volume Properties
Accessible surface: 643.325	Positive charged surface: 346.652	Negative charged surface: 276.375	Volume: 367.25
Hydrophobic surface: 494.146	Hydrophilic surface: 149.179

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03031236
PUBCHEM-ZINC03640959