MMsINC Database Search


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MMsINC code: MMs01005125

Type: Neutral
Formula: C₁₈H₁₇ClN₄O

SMILES:

Clc1cc(ccc1NC(=O)N1CCn2c(nc3c2cccc3)C1)C

InChI:

InChI=1/C18H17ClN4O/c1-12-6-7-14(13(19)10-12)21-18(24)22-8-9-23-16-5-3-2-4-15(16)20-17(23)11-22/h2-7,10H,8-9,11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0114 kcal/mol

Physical Properties
Molecular Weight: 340.814 g/mol	logS: -4.59268	SlogP: 4.57862	Reactive groups: 0

Topological Properties
Globularity: 0.0443932	Sterimol/B1: 2.42522	Sterimol/B2: 4.1814	Sterimol/B3: 4.62547
Sterimol/B4: 4.87769	Sterimol/L: 18.0815

Surface and Volume Properties
Accessible surface: 581.366	Positive charged surface: 336.308	Negative charged surface: 245.058	Volume: 311.625
Hydrophobic surface: 519.317	Hydrophilic surface: 62.049

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.