MMsINC Database Search


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MMsINC code: MMs01677932

Type: Neutral
Formula: C₁₈H₁₉ClN₄O

SMILES:

Clc1cc(NC(=O)NCCn2c3c(nc2C)cccc3)ccc1C

InChI:

InChI=1/C18H19ClN4O/c1-12-7-8-14(11-15(12)19)22-18(24)20-9-10-23-13(2)21-16-5-3-4-6-17(16)23/h3-8,11H,9-10H2,1-2H3,(H2,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2841 kcal/mol

Physical Properties
Molecular Weight: 342.83 g/mol	logS: -4.42329	SlogP: 4.39464	Reactive groups: 0

Topological Properties
Globularity: 0.0467254	Sterimol/B1: 2.64301	Sterimol/B2: 3.92649	Sterimol/B3: 4.28551
Sterimol/B4: 6.25175	Sterimol/L: 18.2083

Surface and Volume Properties
Accessible surface: 613.055	Positive charged surface: 350.693	Negative charged surface: 262.362	Volume: 324.5
Hydrophobic surface: 521.328	Hydrophilic surface: 91.727

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.