MMsINC Database Search


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MMsINC code: MMs01053096

Type: Neutral
Formula: C₂₁H₂₆ClN₃O₃

SMILES:

Clc1cc(NC(=O)N(Cc2oc(cc2)C)C2CCN(CC2)C(=O)C)c(cc1)C

InChI:

InChI=1/C21H26ClN3O3/c1-14-4-6-17(22)12-20(14)23-21(27)25(13-19-7-5-15(2)28-19)18-8-10-24(11-9-18)16(3)26/h4-7,12,18H,8-11,13H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.041 kcal/mol

Physical Properties
Molecular Weight: 403.91 g/mol	logS: -4.67614	SlogP: 4.86124	Reactive groups: 0

Topological Properties
Globularity: 0.20534	Sterimol/B1: 2.64378	Sterimol/B2: 4.8402	Sterimol/B3: 6.79022
Sterimol/B4: 8.06415	Sterimol/L: 14.6725

Surface and Volume Properties
Accessible surface: 677.65	Positive charged surface: 399.718	Negative charged surface: 277.932	Volume: 384.125
Hydrophobic surface: 617.473	Hydrophilic surface: 60.177

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.