MMsINC Database Search


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MMsINC code: MMs01864110

Type: Neutral
Formula: C₂₀H₂₄ClN₅O₃

SMILES:

Clc1cc(ccc1)Cn1c2c(nc1N1CC(OC(C1)C)C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C20H24ClN5O3/c1-12-9-25(10-13(2)29-12)19-22-17-16(18(27)24(4)20(28)23(17)3)26(19)11-14-6-5-7-15(21)8-14/h5-8,12-13H,9-11H2,1-4H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0947 kcal/mol

Physical Properties
Molecular Weight: 417.897 g/mol	logS: -4.66557	SlogP: 3.1066	Reactive groups: 0

Topological Properties
Globularity: 0.188176	Sterimol/B1: 2.08306	Sterimol/B2: 5.73448	Sterimol/B3: 6.67965
Sterimol/B4: 7.17357	Sterimol/L: 14.7015

Surface and Volume Properties
Accessible surface: 643.333	Positive charged surface: 441.411	Negative charged surface: 201.922	Volume: 381
Hydrophobic surface: 500.127	Hydrophilic surface: 143.206

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.