MMsINC Database Search


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MMsINC code: MMs02948486

Type: Neutral
Formula: C₂₄H₁₇IN₂O₂

SMILES:

Ic1cc(cc(OC)c1OCc1ccccc1)\C=C(/C#N)\c1ccc(cc1)C#N

InChI:

InChI=1/C24H17IN2O2/c1-28-23-13-19(11-21(15-27)20-9-7-17(14-26)8-10-20)12-22(25)24(23)29-16-18-5-3-2-4-6-18/h2-13H,16H2,1H3/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.196 kcal/mol

Physical Properties
Molecular Weight: 492.316 g/mol	logS: -7.23023	SlogP: 6.08107	Reactive groups: 0

Topological Properties
Globularity: 0.0313845	Sterimol/B1: 2.27065	Sterimol/B2: 3.90214	Sterimol/B3: 4.02248
Sterimol/B4: 9.0391	Sterimol/L: 22.4474

Surface and Volume Properties
Accessible surface: 703.642	Positive charged surface: 361.966	Negative charged surface: 341.677	Volume: 397.5
Hydrophobic surface: 559.295	Hydrophilic surface: 144.347

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.