MMsINC Database Search


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MMsINC code: MMs01159461

Type: Neutral
Formula: C₂₂H₂₃ClN₄O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1CCN(CC1)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C22H23ClN4O2/c1-2-15-3-9-19(10-4-15)24-22(28)27-13-11-17(12-14-27)21-25-20(26-29-21)16-5-7-18(23)8-6-16/h3-10,17H,2,11-14H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3196 kcal/mol

Physical Properties
Molecular Weight: 410.905 g/mol	logS: -7.10079	SlogP: 5.36387	Reactive groups: 0

Topological Properties
Globularity: 0.0356792	Sterimol/B1: 2.39452	Sterimol/B2: 3.01572	Sterimol/B3: 4.40254
Sterimol/B4: 6.17625	Sterimol/L: 24.5971

Surface and Volume Properties
Accessible surface: 714.012	Positive charged surface: 412.312	Negative charged surface: 301.7	Volume: 383.5
Hydrophobic surface: 612.904	Hydrophilic surface: 101.108

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.