MMsINC Database Search


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MMsINC code: MMs01133138

Type: Neutral
Formula: C₂₂H₂₁ClN₄O₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(C(=O)NCc2cccnc2)c(N(C)C)cc1

InChI:

InChI=1/C22H21ClN4O2/c1-27(2)20-10-9-18(26-21(28)16-5-7-17(23)8-6-16)12-19(20)22(29)25-14-15-4-3-11-24-13-15/h3-13H,14H2,1-2H3,(H,25,29)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.471 kcal/mol

Physical Properties
Molecular Weight: 408.889 g/mol	logS: -4.67246	SlogP: 4.2497	Reactive groups: 0

Topological Properties
Globularity: 0.0638589	Sterimol/B1: 2.18745	Sterimol/B2: 2.45012	Sterimol/B3: 4.78388
Sterimol/B4: 12.2205	Sterimol/L: 16.5225

Surface and Volume Properties
Accessible surface: 704.505	Positive charged surface: 445.474	Negative charged surface: 259.031	Volume: 384
Hydrophobic surface: 614.732	Hydrophilic surface: 89.773

Pharmacophoric Properties
Hydrogen bond donors: 2	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.