MMsINC Database Search


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MMsINC code: MMs00142824

Type: Neutral
Formula: C₂₃H₂₂Cl₂N₂O

SMILES:

Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)CNc1cc(ccc1C)C

InChI:

InChI=1/C23H22Cl2N2O/c1-14-3-4-15(2)21(9-14)26-12-18(28)13-27-22-7-5-16(24)10-19(22)20-11-17(25)6-8-23(20)27/h3-11,18,26,28H,12-13H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4331 kcal/mol

Physical Properties
Molecular Weight: 413.348 g/mol	logS: -6.9067	SlogP: 6.45754	Reactive groups: 0

Topological Properties
Globularity: 0.11331	Sterimol/B1: 2.12578	Sterimol/B2: 5.92877	Sterimol/B3: 6.60139
Sterimol/B4: 7.49022	Sterimol/L: 17.5251

Surface and Volume Properties
Accessible surface: 689.741	Positive charged surface: 326.632	Negative charged surface: 351.299	Volume: 389.125
Hydrophobic surface: 654.54	Hydrophilic surface: 35.201

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.