MMsINC Database Search


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MMsINC code: MMs01832644

Type: Neutral
Formula: C₂₁H₂₀ClN₅

SMILES:

Clc1ccc(cc1)-c1c2n(nc1)C(Nc1ccc(N(C)C)cc1)=CC(=N2)C

InChI:

InChI=1/C21H20ClN5/c1-14-12-20(25-17-8-10-18(11-9-17)26(2)3)27-21(24-14)19(13-23-27)15-4-6-16(22)7-5-15/h4-13,25H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.573 kcal/mol

Physical Properties
Molecular Weight: 377.879 g/mol	logS: -5.94424	SlogP: 5.286	Reactive groups: 0

Topological Properties
Globularity: 0.0891552	Sterimol/B1: 2.10923	Sterimol/B2: 2.55843	Sterimol/B3: 5.10975
Sterimol/B4: 9.04487	Sterimol/L: 18.4672

Surface and Volume Properties
Accessible surface: 655.187	Positive charged surface: 413.772	Negative charged surface: 241.415	Volume: 361.875
Hydrophobic surface: 614.338	Hydrophilic surface: 40.849

Pharmacophoric Properties
Hydrogen bond donors: 1	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.