MMsINC Database Search


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MMsINC code: MMs01185569

Type: Neutral
Formula: C₂₂H₂₆ClN₅O

SMILES:

Clc1ccccc1Cn1ccnc1CN(Cc1ccncc1)C(=O)NC(C)(C)C

InChI:

InChI=1/C22H26ClN5O/c1-22(2,3)26-21(29)28(14-17-8-10-24-11-9-17)16-20-25-12-13-27(20)15-18-6-4-5-7-19(18)23/h4-13H,14-16H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.707 kcal/mol

Physical Properties
Molecular Weight: 411.937 g/mol	logS: -3.58987	SlogP: 5.2893	Reactive groups: 0

Topological Properties
Globularity: 0.104259	Sterimol/B1: 2.72626	Sterimol/B2: 3.55166	Sterimol/B3: 6.12694
Sterimol/B4: 9.38839	Sterimol/L: 16.7056

Surface and Volume Properties
Accessible surface: 668.607	Positive charged surface: 439.963	Negative charged surface: 228.643	Volume: 402.125
Hydrophobic surface: 558.573	Hydrophilic surface: 110.034

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.