MMsINC Database Search


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MMsINC code: MMs00964508

Type: Neutral
Formula: C₂₃H₂₄ClN₃O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)C(n2cccc2)Cc2ccccc2)ccc1

InChI:

InChI=1/C23H24ClN3O/c24-20-9-6-10-21(18-20)25-13-15-27(16-14-25)23(28)22(26-11-4-5-12-26)17-19-7-2-1-3-8-19/h1-12,18,22H,13-17H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.607 kcal/mol

Physical Properties
Molecular Weight: 393.918 g/mol	logS: -4.22294	SlogP: 4.36957	Reactive groups: 0

Topological Properties
Globularity: 0.135399	Sterimol/B1: 3.2458	Sterimol/B2: 3.42432	Sterimol/B3: 5.91023
Sterimol/B4: 7.37779	Sterimol/L: 17.7669

Surface and Volume Properties
Accessible surface: 650.579	Positive charged surface: 373.382	Negative charged surface: 277.197	Volume: 384.5
Hydrophobic surface: 604.964	Hydrophilic surface: 45.615

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.