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MMsINC code: MMs00782372

Type: Neutral
Formula: C₂₄H₃₀ClN₃O₂

SMILES:

Clc1ccc(OCC(=O)N2CCC(N3CCN(CC3)Cc3ccccc3)CC2)cc1

InChI:

InChI=1/C24H30ClN3O2/c25-21-6-8-23(9-7-21)30-19-24(29)28-12-10-22(11-13-28)27-16-14-26(15-17-27)18-20-4-2-1-3-5-20/h1-9,22H,10-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.906 kcal/mol

Physical Properties
Molecular Weight: 427.976 g/mol	logS: -4.50103	SlogP: 3.794	Reactive groups: 0

Topological Properties
Globularity: 0.0820224	Sterimol/B1: 2.48212	Sterimol/B2: 3.39555	Sterimol/B3: 4.86148
Sterimol/B4: 9.44992	Sterimol/L: 18.8099

Surface and Volume Properties
Accessible surface: 733.767	Positive charged surface: 470.953	Negative charged surface: 262.815	Volume: 418.875
Hydrophobic surface: 682.001	Hydrophilic surface: 51.766

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00782373
CHEMBRIDGE-ZINC04744262