MMsINC Database Search


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MMsINC code: MMs00173169

Type: Neutral
Formula: C₂₃H₂₈ClN₃O₂

SMILES:

Clc1cc(NC(=O)c2ccc(cc2C)C)ccc1N1CCN(CC1)C(=O)C(C)C

InChI:

InChI=1/C23H28ClN3O2/c1-15(2)23(29)27-11-9-26(10-12-27)21-8-6-18(14-20(21)24)25-22(28)19-7-5-16(3)13-17(19)4/h5-8,13-15H,9-12H2,1-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.62 kcal/mol

Physical Properties
Molecular Weight: 413.949 g/mol	logS: -5.59073	SlogP: 4.51374	Reactive groups: 0

Topological Properties
Globularity: 0.0385967	Sterimol/B1: 2.99326	Sterimol/B2: 3.24806	Sterimol/B3: 4.98246
Sterimol/B4: 5.40377	Sterimol/L: 21.9654

Surface and Volume Properties
Accessible surface: 704.144	Positive charged surface: 444.96	Negative charged surface: 259.184	Volume: 401.625
Hydrophobic surface: 604.392	Hydrophilic surface: 99.752

Pharmacophoric Properties
Hydrogen bond donors: 1	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.