MMsINC Database Search


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MMsINC code: MMs00924606

Type: Neutral
Formula: C₂₁H₂₆ClN₃O₃

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2c(C)c(n(C)c2C)C(OCC)=O)ccc1

InChI:

InChI=1/C21H26ClN3O3/c1-5-28-21(27)19-14(2)18(15(3)23(19)4)20(26)25-11-9-24(10-12-25)17-8-6-7-16(22)13-17/h6-8,13H,5,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.078 kcal/mol

Physical Properties
Molecular Weight: 403.91 g/mol	logS: -3.70285	SlogP: 3.79364	Reactive groups: 0

Topological Properties
Globularity: 0.0961415	Sterimol/B1: 2.71448	Sterimol/B2: 3.28249	Sterimol/B3: 5.5118
Sterimol/B4: 6.78105	Sterimol/L: 19.8174

Surface and Volume Properties
Accessible surface: 664.498	Positive charged surface: 423.269	Negative charged surface: 241.229	Volume: 383.75
Hydrophobic surface: 567.354	Hydrophilic surface: 97.144

Pharmacophoric Properties
Hydrogen bond donors: 0	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.