MMsINC Database Search


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MMsINC code: MMs01184948

Type: Neutral
Formula: C₂₂H₂₅ClN₄O

SMILES:

Clc1ccccc1Cn1ccnc1CN(Cc1ccncc1)C(=O)CC(C)C

InChI:

InChI=1/C22H25ClN4O/c1-17(2)13-22(28)27(14-18-7-9-24-10-8-18)16-21-25-11-12-26(21)15-19-5-3-4-6-20(19)23/h3-12,17H,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5838 kcal/mol

Physical Properties
Molecular Weight: 396.922 g/mol	logS: -4.00659	SlogP: 5.3539	Reactive groups: 0

Topological Properties
Globularity: 0.110399	Sterimol/B1: 2.663	Sterimol/B2: 3.63565	Sterimol/B3: 6.14688
Sterimol/B4: 9.34013	Sterimol/L: 16.5184

Surface and Volume Properties
Accessible surface: 659.822	Positive charged surface: 429.975	Negative charged surface: 229.847	Volume: 388.75
Hydrophobic surface: 558.6	Hydrophilic surface: 101.222

Pharmacophoric Properties
Hydrogen bond donors: 0	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.