MMsINC Database Search


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MMsINC code: MMs01169043

Type: Neutral
Formula: C₂₂H₂₂ClFN₄O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)N2CCN(CC2)CC)-c2ccccc2F)cc1

InChI:

InChI=1/C22H22ClFN4O/c1-2-26-11-13-27(14-12-26)22(29)21-15-20(18-5-3-4-6-19(18)24)25-28(21)17-9-7-16(23)8-10-17/h3-10,15H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.969 kcal/mol

Physical Properties
Molecular Weight: 412.896 g/mol	logS: -5.53024	SlogP: 4.1095	Reactive groups: 0

Topological Properties
Globularity: 0.0941223	Sterimol/B1: 3.08684	Sterimol/B2: 4.698	Sterimol/B3: 4.79244
Sterimol/B4: 11.2885	Sterimol/L: 15.5807

Surface and Volume Properties
Accessible surface: 676.448	Positive charged surface: 400.593	Negative charged surface: 275.855	Volume: 380.125
Hydrophobic surface: 615.747	Hydrophilic surface: 60.701

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01169044
COMGENEX-ZINC04920749