MMsINC Database Search


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MMsINC code: MMs00334063

Type: Neutral
Formula: C₂₂H₂₆ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2ccc(OCCC)cc2)ccc1N1CCN(CC1)C(=O)C

InChI:

InChI=1/C22H26ClN3O3/c1-3-14-29-19-7-4-17(5-8-19)22(28)24-18-6-9-21(20(23)15-18)26-12-10-25(11-13-26)16(2)27/h4-9,15H,3,10-14H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.872 kcal/mol

Physical Properties
Molecular Weight: 415.921 g/mol	logS: -4.81871	SlogP: 4.0496	Reactive groups: 0

Topological Properties
Globularity: 0.0194037	Sterimol/B1: 3.53342	Sterimol/B2: 3.56531	Sterimol/B3: 4.07543
Sterimol/B4: 5.7199	Sterimol/L: 24.2571

Surface and Volume Properties
Accessible surface: 718.299	Positive charged surface: 454.416	Negative charged surface: 263.882	Volume: 394
Hydrophobic surface: 601.372	Hydrophilic surface: 116.927

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.