MMsINC Database Search


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MMsINC code: MMs00910578

Type: Neutral
Formula: C₂₀H₂₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CN(C(C)C)C(=O)CCC1CCCC1

InChI:

InChI=1/C20H26ClN3O2/c1-14(2)24(19(25)12-7-15-5-3-4-6-15)13-18-22-20(23-26-18)16-8-10-17(21)11-9-16/h8-11,14-15H,3-7,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3961 kcal/mol

Physical Properties
Molecular Weight: 375.9 g/mol	logS: -7.29577	SlogP: 5.3638	Reactive groups: 0

Topological Properties
Globularity: 0.10603	Sterimol/B1: 2.36246	Sterimol/B2: 3.42617	Sterimol/B3: 5.38694
Sterimol/B4: 9.79716	Sterimol/L: 16.1723

Surface and Volume Properties
Accessible surface: 667.777	Positive charged surface: 409.606	Negative charged surface: 258.171	Volume: 366.25
Hydrophobic surface: 562.878	Hydrophilic surface: 104.899

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.