MMsINC Database Search


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MMsINC code: MMs01757656

Type: Neutral
Formula: C₂₃H₂₁ClN₄O₂

SMILES:

Clc1ncccc1C(=O)Nc1ccccc1N1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C23H21ClN4O2/c24-21-18(9-6-12-25-21)22(29)26-19-10-4-5-11-20(19)27-13-15-28(16-14-27)23(30)17-7-2-1-3-8-17/h1-12H,13-16H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.721 kcal/mol

Physical Properties
Molecular Weight: 420.9 g/mol	logS: -5.05301	SlogP: 3.9497	Reactive groups: 0

Topological Properties
Globularity: 0.10666	Sterimol/B1: 2.54441	Sterimol/B2: 4.75093	Sterimol/B3: 6.21356
Sterimol/B4: 8.42154	Sterimol/L: 17.6237

Surface and Volume Properties
Accessible surface: 672.316	Positive charged surface: 391.994	Negative charged surface: 280.322	Volume: 389.75
Hydrophobic surface: 584.517	Hydrophilic surface: 87.799

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.