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MMsINC code: MMs00729448

Type: Neutral
Formula: C₂₃H₃₀ClN₃O₂

SMILES:

Clc1cccc(NC(=O)c2ccc(OCCCC)cc2)c1N1CCN(CC1)CC

InChI:

InChI=1/C23H30ClN3O2/c1-3-5-17-29-19-11-9-18(10-12-19)23(28)25-21-8-6-7-20(24)22(21)27-15-13-26(4-2)14-16-27/h6-12H,3-5,13-17H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.37 kcal/mol

Physical Properties
Molecular Weight: 415.965 g/mol	logS: -5.48509	SlogP: 4.9131	Reactive groups: 0

Topological Properties
Globularity: 0.044854	Sterimol/B1: 3.47222	Sterimol/B2: 3.85115	Sterimol/B3: 5.55827
Sterimol/B4: 8.42537	Sterimol/L: 18.9676

Surface and Volume Properties
Accessible surface: 722.92	Positive charged surface: 489.951	Negative charged surface: 232.968	Volume: 409.625
Hydrophobic surface: 629.699	Hydrophilic surface: 93.221

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

MMs00729449
CHEMBRIDGE-ZINC02865872