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MMsINC code: MMs02547505

Type: Ionized
Formula: C₂₃H₁₇N₂O₂-

SMILES:

O=C([O-])\C=C\c1n2C=C(C=Cc2nc1-c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C23H18N2O2/c1-16-7-13-21-24-23(20(25(21)15-16)12-14-22(26)27)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15H,1H3,(H,26,27)/p-1/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.128 kcal/mol

Physical Properties
Molecular Weight: 353.401 g/mol	logS: -6.34282	SlogP: 3.8678	Reactive groups: 0

Topological Properties
Globularity: 0.0208525	Sterimol/B1: 2.79596	Sterimol/B2: 3.42002	Sterimol/B3: 4.90773
Sterimol/B4: 6.58979	Sterimol/L: 19.1233

Surface and Volume Properties
Accessible surface: 629.441	Positive charged surface: 323.188	Negative charged surface: 302.064	Volume: 350
Hydrophobic surface: 516.089	Hydrophilic surface: 113.352

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:

MMs02547504
OAKWOOD-ZINC02599671