MMsINC Database Search


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MMsINC code: MMs00962143

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1cc(ccc1)CNC(=O)CCc1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C23H21ClN4O/c24-19-9-4-8-18(14-19)15-26-22(29)12-11-21-27-20-10-5-13-25-23(20)28(21)16-17-6-2-1-3-7-17/h1-10,13-14H,11-12,15-16H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4466 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -5.86894	SlogP: 4.91477	Reactive groups: 0

Topological Properties
Globularity: 0.0676934	Sterimol/B1: 2.29601	Sterimol/B2: 3.34177	Sterimol/B3: 5.60154
Sterimol/B4: 9.93908	Sterimol/L: 17.9623

Surface and Volume Properties
Accessible surface: 698.857	Positive charged surface: 398.06	Negative charged surface: 300.797	Volume: 384.25
Hydrophobic surface: 612.848	Hydrophilic surface: 86.009

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.