MMsINC Database Search


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MMsINC code: MMs02096961

Type: Neutral
Formula: C₁₈H₁₇ClN₄O

SMILES:

Clc1cc2ncnc(Nc3ccc(N4CCOCC4)cc3)c2cc1

InChI:

InChI=1/C18H17ClN4O/c19-13-1-6-16-17(11-13)20-12-21-18(16)22-14-2-4-15(5-3-14)23-7-9-24-10-8-23/h1-6,11-12H,7-10H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.076 kcal/mol

Physical Properties
Molecular Weight: 340.814 g/mol	logS: -5.01918	SlogP: 3.8634	Reactive groups: 0

Topological Properties
Globularity: 0.0329238	Sterimol/B1: 3.02791	Sterimol/B2: 3.3955	Sterimol/B3: 3.98566
Sterimol/B4: 4.75628	Sterimol/L: 18.723

Surface and Volume Properties
Accessible surface: 569.273	Positive charged surface: 357.944	Negative charged surface: 206.747	Volume: 312.625
Hydrophobic surface: 474.061	Hydrophilic surface: 95.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.