MMsINC Database Search


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MMsINC code: MMs00967333

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2[nH]c(C)c(C(=O)C)c2C)c(cc1)C

InChI:

InChI=1/C20H24ClN3O2/c1-12-5-6-16(21)11-17(12)23-7-9-24(10-8-23)20(26)19-13(2)18(15(4)25)14(3)22-19/h5-6,11,22H,7-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.603 kcal/mol

Physical Properties
Molecular Weight: 373.884 g/mol	logS: -3.57264	SlogP: 3.75836	Reactive groups: 0

Topological Properties
Globularity: 0.137118	Sterimol/B1: 2.11363	Sterimol/B2: 3.29985	Sterimol/B3: 6.00331
Sterimol/B4: 7.91883	Sterimol/L: 16.4842

Surface and Volume Properties
Accessible surface: 634.847	Positive charged surface: 364.199	Negative charged surface: 270.648	Volume: 357.5
Hydrophobic surface: 533.17	Hydrophilic surface: 101.677

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.