MMsINC Database Search


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MMsINC code: MMs01531545

Type: Neutral
Formula: C₂₂H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)C(Nc1nccc(c1)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C22H18ClN3O/c1-14-10-12-24-19(13-14)26-20(16-4-7-17(23)8-5-16)18-9-6-15-3-2-11-25-21(15)22(18)27/h2-13,20,27H,1H3,(H,24,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.638 kcal/mol

Physical Properties
Molecular Weight: 375.859 g/mol	logS: -5.20506	SlogP: 5.59422	Reactive groups: 0

Topological Properties
Globularity: 0.192651	Sterimol/B1: 2.25996	Sterimol/B2: 3.67514	Sterimol/B3: 6.15568
Sterimol/B4: 8.53115	Sterimol/L: 16.1743

Surface and Volume Properties
Accessible surface: 626.438	Positive charged surface: 358.154	Negative charged surface: 262.59	Volume: 354
Hydrophobic surface: 544.319	Hydrophilic surface: 82.119

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.