MMsINC Database Search


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MMsINC code: MMs00989300

Type: Neutral
Formula: C₂₂H₁₈ClN₃O

SMILES:

Clc1cc(ccc1)C(Nc1nc(ccc1)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C22H18ClN3O/c1-14-5-2-9-19(25-14)26-20(16-6-3-8-17(23)13-16)18-11-10-15-7-4-12-24-21(15)22(18)27/h2-13,20,27H,1H3,(H,25,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.109 kcal/mol

Physical Properties
Molecular Weight: 375.859 g/mol	logS: -5.04453	SlogP: 5.59422	Reactive groups: 0

Topological Properties
Globularity: 0.158418	Sterimol/B1: 2.46846	Sterimol/B2: 4.73431	Sterimol/B3: 5.20538
Sterimol/B4: 9.16515	Sterimol/L: 16.5758

Surface and Volume Properties
Accessible surface: 634.578	Positive charged surface: 342.522	Negative charged surface: 286.192	Volume: 353.875
Hydrophobic surface: 557.487	Hydrophilic surface: 77.091

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.