MMsINC Database Search


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MMsINC code: MMs00961981

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₂

SMILES:

Clc1cc(OC)c(NC2N(C(=O)c3c2cccc3)c2nccc(c2)C)cc1C

InChI:

InChI=1/C22H20ClN3O2/c1-13-8-9-24-20(10-13)26-21(15-6-4-5-7-16(15)22(26)27)25-18-11-14(2)17(23)12-19(18)28-3/h4-12,21,25H,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7153 kcal/mol

Physical Properties
Molecular Weight: 393.874 g/mol	logS: -5.31499	SlogP: 5.22704	Reactive groups: 0

Topological Properties
Globularity: 0.276469	Sterimol/B1: 2.2341	Sterimol/B2: 3.73462	Sterimol/B3: 6.76806
Sterimol/B4: 10.4257	Sterimol/L: 14.4698

Surface and Volume Properties
Accessible surface: 646.104	Positive charged surface: 391.723	Negative charged surface: 254.382	Volume: 368.25
Hydrophobic surface: 582.086	Hydrophilic surface: 64.018

Pharmacophoric Properties
Hydrogen bond donors: 1	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.