MMsINC Database Search


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MMsINC code: MMs02872054

Type: Neutral
Formula: C₂₃H₂₃ClINO₂

SMILES:

Ic1cc(cc(OC)c1OCc1ccc(Cl)cc1)CNc1ccc(cc1)CC

InChI:

InChI=1/C23H23ClINO2/c1-3-16-6-10-20(11-7-16)26-14-18-12-21(25)23(22(13-18)27-2)28-15-17-4-8-19(24)9-5-17/h4-13,26H,3,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.636 kcal/mol

Physical Properties
Molecular Weight: 507.799 g/mol	logS: -7.53285	SlogP: 7.23947	Reactive groups: 0

Topological Properties
Globularity: 0.0281546	Sterimol/B1: 3.48439	Sterimol/B2: 3.83287	Sterimol/B3: 4.47495
Sterimol/B4: 6.84273	Sterimol/L: 23.6706

Surface and Volume Properties
Accessible surface: 737.629	Positive charged surface: 396.912	Negative charged surface: 340.717	Volume: 410.75
Hydrophobic surface: 682.487	Hydrophilic surface: 55.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.