MMsINC Database Search


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MMsINC code: MMs01191245

Type: Neutral
Formula: C₂₂H₂₆ClN₅O

SMILES:

Clc1ccccc1Cn1ccnc1CN(Cc1cccnc1)C(=O)NC(C)(C)C

InChI:

InChI=1/C22H26ClN5O/c1-22(2,3)26-21(29)28(14-17-7-6-10-24-13-17)16-20-25-11-12-27(20)15-18-8-4-5-9-19(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)=62.6628 kcal/mol

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

Topological Properties
Globularity: 0.105673	Sterimol/B1: 2.74772	Sterimol/B2: 3.5625	Sterimol/B3: 6.12219
Sterimol/B4: 10.0248	Sterimol/L: 16.7061

Surface and Volume Properties
Accessible surface: 669.065	Positive charged surface: 432.941	Negative charged surface: 236.124	Volume: 402.375
Hydrophobic surface: 559.069	Hydrophilic surface: 109.996

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.