MMsINC Database Search


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MMsINC code: MMs01828528

Type: Neutral
Formula: C₂₃H₂₁ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)NC(C)c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C23H21ClN2O/c1-3-26-21-10-5-4-9-19(21)20-14-16(11-12-22(20)26)15(2)25-23(27)17-7-6-8-18(24)13-17/h4-15H,3H2,1-2H3,(H,25,27)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4855 kcal/mol

Physical Properties
Molecular Weight: 376.887 g/mol	logS: -6.71821	SlogP: 6.3207	Reactive groups: 0

Topological Properties
Globularity: 0.067213	Sterimol/B1: 2.50674	Sterimol/B2: 3.02458	Sterimol/B3: 4.75672
Sterimol/B4: 7.96243	Sterimol/L: 18.1608

Surface and Volume Properties
Accessible surface: 652.729	Positive charged surface: 325.368	Negative charged surface: 315.709	Volume: 369
Hydrophobic surface: 578.388	Hydrophilic surface: 74.341

Pharmacophoric Properties
Hydrogen bond donors: 1	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.