MMsINC Database Search


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MMsINC code: MMs01020443

Type: Neutral
Formula: C₁₉H₂₁ClN₄O

SMILES:

Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)NC(CC)C)C)C

InChI:

InChI=1/C19H21ClN4O/c1-5-11(2)22-19(25)14-10-12(3)21-18-17(14)13(4)23-24(18)16-9-7-6-8-15(16)20/h6-11H,5H2,1-4H3,(H,22,25)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0246 kcal/mol

Physical Properties
Molecular Weight: 356.857 g/mol	logS: -5.72778	SlogP: 4.21904	Reactive groups: 0

Topological Properties
Globularity: 0.0460397	Sterimol/B1: 3.17471	Sterimol/B2: 4.29266	Sterimol/B3: 4.32235
Sterimol/B4: 6.75925	Sterimol/L: 17.2661

Surface and Volume Properties
Accessible surface: 618.26	Positive charged surface: 357.477	Negative charged surface: 255.566	Volume: 342.875
Hydrophobic surface: 538.252	Hydrophilic surface: 80.008

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.