MMsINC Database Search


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MMsINC code: MMs01697011

Type: Tautomer
Formula: C₂₂H₂₅ClN₄

SMILES:

Clc1ccc(-n2nc(CN3CCC(CC3)C)c(-c3ccccc3)c2N)cc1

InChI:

InChI=1/C22H25ClN4/c1-16-11-13-26(14-12-16)15-20-21(17-5-3-2-4-6-17)22(24)27(25-20)19-9-7-18(23)8-10-19/h2-10,16H,11-15,24H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.465 kcal/mol

Physical Properties
Molecular Weight: 380.923 g/mol	logS: -6.02534	SlogP: 5.2732	Reactive groups: 0

Topological Properties
Globularity: 0.118439	Sterimol/B1: 2.383	Sterimol/B2: 2.51836	Sterimol/B3: 5.36884
Sterimol/B4: 10.1061	Sterimol/L: 16.9234

Surface and Volume Properties
Accessible surface: 652.799	Positive charged surface: 395.373	Negative charged surface: 257.425	Volume: 377.375
Hydrophobic surface: 581.939	Hydrophilic surface: 70.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01697010
ENAMINE-ZINC06787088