MMsINC Database Search


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MMsINC code: MMs00962303

Type: Neutral
Formula: C₂₂H₂₄ClN₃O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)Cc2c3c(n(c2)C)cccc3)c(cc1)C

InChI:

InChI=1/C22H24ClN3O/c1-16-7-8-18(23)14-21(16)25-9-11-26(12-10-25)22(27)13-17-15-24(2)20-6-4-3-5-19(17)20/h3-8,14-15H,9-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.684 kcal/mol

Physical Properties
Molecular Weight: 381.907 g/mol	logS: -4.43575	SlogP: 4.39059	Reactive groups: 0

Topological Properties
Globularity: 0.0419412	Sterimol/B1: 2.26177	Sterimol/B2: 3.42498	Sterimol/B3: 3.88435
Sterimol/B4: 8.04909	Sterimol/L: 18.0334

Surface and Volume Properties
Accessible surface: 654.714	Positive charged surface: 406.669	Negative charged surface: 244.684	Volume: 374
Hydrophobic surface: 608.731	Hydrophilic surface: 45.983

Pharmacophoric Properties
Hydrogen bond donors: 0	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.