MMsINC Database Search


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MMsINC code: MMs00272387

Type: Neutral
Formula: C₁₈H₂₂ClN₅O₃

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1NCCCOC)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H22ClN5O3/c1-22-15-14(16(25)23(2)18(22)26)24(11-12-5-7-13(19)8-6-12)17(21-15)20-9-4-10-27-3/h5-8H,4,9-11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.67174 kcal/mol

Physical Properties
Molecular Weight: 391.859 g/mol	logS: -3.93313	SlogP: 2.9414	Reactive groups: 0

Topological Properties
Globularity: 0.0686092	Sterimol/B1: 2.3425	Sterimol/B2: 3.37676	Sterimol/B3: 4.8928
Sterimol/B4: 11.8373	Sterimol/L: 17.4464

Surface and Volume Properties
Accessible surface: 658.05	Positive charged surface: 472.653	Negative charged surface: 185.397	Volume: 356.875
Hydrophobic surface: 548.935	Hydrophilic surface: 109.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.