MMsINC Database Search


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MMsINC code: MMs02094046

Type: Neutral
Formula: C₂₂H₂₀ClN₃O

SMILES:

Clc1ncccc1-c1nc2cc(C)c(cc2n1Cc1ccc(OC)cc1)C

InChI:

InChI=1/C22H20ClN3O/c1-14-11-19-20(12-15(14)2)26(13-16-6-8-17(27-3)9-7-16)22(25-19)18-5-4-10-24-21(18)23/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.589 kcal/mol

Physical Properties
Molecular Weight: 377.875 g/mol	logS: -6.93778	SlogP: 5.69184	Reactive groups: 0

Topological Properties
Globularity: 0.13818	Sterimol/B1: 3.94989	Sterimol/B2: 4.95267	Sterimol/B3: 5.29181
Sterimol/B4: 8.15837	Sterimol/L: 14.1143

Surface and Volume Properties
Accessible surface: 616.544	Positive charged surface: 373.205	Negative charged surface: 243.339	Volume: 362.125
Hydrophobic surface: 563.213	Hydrophilic surface: 53.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.