MMsINC Database Search


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MMsINC code: MMs00964113

Type: Neutral
Formula: C₂₂H₂₈ClN₃O₃

SMILES:

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

InChI:

InChI=1/C22H28ClN3O3/c1-5-26-16(4)19(15(3)20(26)22(28)29-6-2)21(27)25-12-10-24(11-13-25)18-9-7-8-17(23)14-18/h7-9,14H,5-6,10-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.91 kcal/mol

Physical Properties
Molecular Weight: 417.937 g/mol	logS: -4.03006	SlogP: 4.18374	Reactive groups: 0

Topological Properties
Globularity: 0.10831	Sterimol/B1: 2.0822	Sterimol/B2: 4.74493	Sterimol/B3: 5.55161
Sterimol/B4: 6.88745	Sterimol/L: 18.9255

Surface and Volume Properties
Accessible surface: 683.426	Positive charged surface: 424.916	Negative charged surface: 258.51	Volume: 403.875
Hydrophobic surface: 570.644	Hydrophilic surface: 112.782

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.