MMsINC Database Search


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MMsINC code: MMs01294511

Type: Neutral
Formula: C₂₂H₂₄ClN₅O

SMILES:

Clc1ccc(NC(=O)N(Cc2n3CCCCCc3nn2)c2ccc(cc2)C)cc1

InChI:

InChI=1/C22H24ClN5O/c1-16-6-12-19(13-7-16)28(22(29)24-18-10-8-17(23)9-11-18)15-21-26-25-20-5-3-2-4-14-27(20)21/h6-13H,2-5,14-15H2,1H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8375 kcal/mol

Physical Properties
Molecular Weight: 409.921 g/mol	logS: -5.0675	SlogP: 5.73779	Reactive groups: 0

Topological Properties
Globularity: 0.127155	Sterimol/B1: 2.0659	Sterimol/B2: 3.05043	Sterimol/B3: 5.34857
Sterimol/B4: 10.2873	Sterimol/L: 17.3625

Surface and Volume Properties
Accessible surface: 658.252	Positive charged surface: 388.315	Negative charged surface: 269.937	Volume: 388.75
Hydrophobic surface: 589.236	Hydrophilic surface: 69.016

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.