MMsINC Database Search


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MMsINC code: MMs00910526

Type: Neutral
Formula: C₂₂H₂₄ClN₃O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)CCCc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C22H24ClN3O/c23-18-6-4-7-19(15-18)25-11-13-26(14-12-25)22(27)10-3-5-17-16-24-21-9-2-1-8-20(17)21/h1-2,4,6-9,15-16,24H,3,5,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.749 kcal/mol

Physical Properties
Molecular Weight: 381.907 g/mol	logS: -4.46496	SlogP: 4.49277	Reactive groups: 0

Topological Properties
Globularity: 0.0535857	Sterimol/B1: 2.53736	Sterimol/B2: 3.50005	Sterimol/B3: 4.76087
Sterimol/B4: 6.47538	Sterimol/L: 20.7728

Surface and Volume Properties
Accessible surface: 667.365	Positive charged surface: 402.019	Negative charged surface: 260.626	Volume: 371.25
Hydrophobic surface: 578.519	Hydrophilic surface: 88.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.