MMsINC Database Search


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MMsINC code: MMs01671258

Type: Neutral
Formula: C₁₈H₁₉ClN₄O

SMILES:

Clc1ccc(cc1)CN1CN(c2n(c3c(n2)cccc3)C1)CCO

InChI:

InChI=1/C18H19ClN4O/c19-15-7-5-14(6-8-15)11-21-12-22(9-10-24)18-20-16-3-1-2-4-17(16)23(18)13-21/h1-8,24H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0797 kcal/mol

Physical Properties
Molecular Weight: 342.83 g/mol	logS: -3.98512	SlogP: 3.452	Reactive groups: 0

Topological Properties
Globularity: 0.101325	Sterimol/B1: 2.77522	Sterimol/B2: 3.25399	Sterimol/B3: 3.92951
Sterimol/B4: 10.2367	Sterimol/L: 14.7958

Surface and Volume Properties
Accessible surface: 582.685	Positive charged surface: 346.895	Negative charged surface: 235.789	Volume: 322.5
Hydrophobic surface: 483.537	Hydrophilic surface: 99.148

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.