MMsINC Database Search


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MMsINC code: MMs01811918

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₂

SMILES:

Clc1cc(N2CCN(CC2)CC(=O)c2c3cc(OC)ccc3[nH]c2C)ccc1

InChI:

InChI=1/C22H24ClN3O2/c1-15-22(19-13-18(28-2)6-7-20(19)24-15)21(27)14-25-8-10-26(11-9-25)17-5-3-4-16(23)12-17/h3-7,12-13,24H,8-11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.311 kcal/mol

Physical Properties
Molecular Weight: 397.906 g/mol	logS: -4.84623	SlogP: 4.14322	Reactive groups: 0

Topological Properties
Globularity: 0.0308856	Sterimol/B1: 2.15748	Sterimol/B2: 2.75317	Sterimol/B3: 4.37333
Sterimol/B4: 10.37	Sterimol/L: 18.8682

Surface and Volume Properties
Accessible surface: 669.432	Positive charged surface: 417.638	Negative charged surface: 246.975	Volume: 380.375
Hydrophobic surface: 594.813	Hydrophilic surface: 74.619

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: no related molecules available.