MMsINC Database Search


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MMsINC code: MMs00334048

Type: Neutral
Formula: C₂₂H₂₆ClN₃O₃

SMILES:

Clc1cc(NC(=O)COc2cc(ccc2)C)ccc1N1CCN(CC1)C(=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.539 kcal/mol

Physical Properties
Molecular Weight: 415.921 g/mol	logS: -4.99186	SlogP: 3.72452	Reactive groups: 0

Topological Properties
Globularity: 0.0270059	Sterimol/B1: 2.43489	Sterimol/B2: 2.44659	Sterimol/B3: 4.76951
Sterimol/B4: 8.32468	Sterimol/L: 22.5552

Surface and Volume Properties
Accessible surface: 726.786	Positive charged surface: 466.945	Negative charged surface: 259.84	Volume: 395.875
Hydrophobic surface: 608.196	Hydrophilic surface: 118.59

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.