MMsINC Database Search


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MMsINC code: MMs02918339

Type: Ionized
Formula: C₂₅H₁₉N₂O₃-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1c2c(nc(-c3ccc(cc3)C)c1C)cccc2

InChI:

InChI=1/C25H20N2O3/c1-15-7-9-17(10-8-15)23-16(2)22(20-5-3-4-6-21(20)27-23)24(28)26-19-13-11-18(12-14-19)25(29)30/h3-14H,1-2H3,(H,26,28)(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8246 kcal/mol

Physical Properties
Molecular Weight: 395.438 g/mol	logS: -7.20283	SlogP: 4.13444	Reactive groups: 0

Topological Properties
Globularity: 0.0692627	Sterimol/B1: 2.32977	Sterimol/B2: 3.55132	Sterimol/B3: 4.2068
Sterimol/B4: 9.81927	Sterimol/L: 19.3671

Surface and Volume Properties
Accessible surface: 685.381	Positive charged surface: 345.366	Negative charged surface: 334.698	Volume: 384.5
Hydrophobic surface: 548.811	Hydrophilic surface: 136.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02918338
PUBCHEM-ZINC02760320