MMsINC Database Search


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MMsINC code: MMs01857080

Type: Neutral
Formula: C₂₂H₂₂ClN₅O₂

SMILES:

Clc1ccc(N2CCN(CC2)c2ncnc3c2[nH]c2cc(OC)c(OC)cc23)cc1

InChI:

InChI=1/C22H22ClN5O2/c1-29-18-11-16-17(12-19(18)30-2)26-21-20(16)24-13-25-22(21)28-9-7-27(8-10-28)15-5-3-14(23)4-6-15/h3-6,11-13,26H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.631 kcal/mol

Physical Properties
Molecular Weight: 423.904 g/mol	logS: -5.33743	SlogP: 4.1083	Reactive groups: 0

Topological Properties
Globularity: 0.026568	Sterimol/B1: 3.10005	Sterimol/B2: 3.5078	Sterimol/B3: 5.25928
Sterimol/B4: 7.25627	Sterimol/L: 21.2015

Surface and Volume Properties
Accessible surface: 685.508	Positive charged surface: 473.733	Negative charged surface: 206.211	Volume: 386.625
Hydrophobic surface: 567.602	Hydrophilic surface: 117.906

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.