MMsINC Database Search


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MMsINC code: MMs02113501

Type: Neutral
Formula: C₂₁H₁₇Cl₂N₃

SMILES:

Clc1ccc(cc1)Cn1c2cc(C)c(cc2nc1-c1ccc(Cl)nc1)C

InChI:

InChI=1/C21H17Cl2N3/c1-13-9-18-19(10-14(13)2)26(12-15-3-6-17(22)7-4-15)21(25-18)16-5-8-20(23)24-11-16/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3732 kcal/mol

Physical Properties
Molecular Weight: 382.294 g/mol	logS: -7.62169	SlogP: 6.33664	Reactive groups: 0

Topological Properties
Globularity: 0.109515	Sterimol/B1: 3.45635	Sterimol/B2: 3.68225	Sterimol/B3: 4.46979
Sterimol/B4: 8.18538	Sterimol/L: 15.8605

Surface and Volume Properties
Accessible surface: 610.502	Positive charged surface: 282.846	Negative charged surface: 327.656	Volume: 352.875
Hydrophobic surface: 558.678	Hydrophilic surface: 51.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.