MMsINC Database Search


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MMsINC code: MMs01912279

Type: Neutral
Formula: C₂₄H₂₁ClN₄O

SMILES:

Clc1ccc(cc1)\C=N\Nc1nc(nc2c1cccc2)-c1ccc(OC(C)C)cc1

InChI:

InChI=1/C24H21ClN4O/c1-16(2)30-20-13-9-18(10-14-20)23-27-22-6-4-3-5-21(22)24(28-23)29-26-15-17-7-11-19(25)12-8-17/h3-16H,1-2H3,(H,27,28,29)/b26-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.194 kcal/mol

Physical Properties
Molecular Weight: 416.912 g/mol	logS: -8.19246	SlogP: 6.1834	Reactive groups: 0

Topological Properties
Globularity: 0.0169387	Sterimol/B1: 2.13969	Sterimol/B2: 4.44294	Sterimol/B3: 8.62011
Sterimol/B4: 8.91084	Sterimol/L: 16.3841

Surface and Volume Properties
Accessible surface: 718.349	Positive charged surface: 383.65	Negative charged surface: 324.458	Volume: 399.5
Hydrophobic surface: 597.39	Hydrophilic surface: 120.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.