MMsINC Database Search


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MMsINC code: MMs01609857

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)NCCC(=O)N1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C21H24ClN3O3/c1-28-19-5-3-2-4-18(19)24-12-14-25(15-13-24)20(26)10-11-23-21(27)16-6-8-17(22)9-7-16/h2-9H,10-15H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.266 kcal/mol

Physical Properties
Molecular Weight: 401.894 g/mol	logS: -4.13477	SlogP: 2.8173	Reactive groups: 0

Topological Properties
Globularity: 0.0562781	Sterimol/B1: 2.53186	Sterimol/B2: 4.40186	Sterimol/B3: 5.24172
Sterimol/B4: 7.25825	Sterimol/L: 21.0457

Surface and Volume Properties
Accessible surface: 697.104	Positive charged surface: 449.168	Negative charged surface: 247.936	Volume: 379.25
Hydrophobic surface: 608.101	Hydrophilic surface: 89.003

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.