MMsINC Database Search


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MMsINC code: MMs01689494

Type: Neutral
Formula: C₂₂H₂₁N₅O₃

SMILES:

o1c(ccc1C)Cn1nccc1NC(=O)c1cccnc1Nc1ccccc1OC

InChI:

InChI=1/C22H21N5O3/c1-15-9-10-16(30-15)14-27-20(11-13-24-27)26-22(28)17-6-5-12-23-21(17)25-18-7-3-4-8-19(18)29-2/h3-13H,14H2,1-2H3,(H,23,25)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.965 kcal/mol

Physical Properties
Molecular Weight: 403.442 g/mol	logS: -4.55286	SlogP: 4.49872	Reactive groups: 0

Topological Properties
Globularity: 0.0653585	Sterimol/B1: 2.46996	Sterimol/B2: 3.56502	Sterimol/B3: 5.64078
Sterimol/B4: 8.63667	Sterimol/L: 17.932

Surface and Volume Properties
Accessible surface: 693.736	Positive charged surface: 465.038	Negative charged surface: 228.698	Volume: 380.25
Hydrophobic surface: 625.39	Hydrophilic surface: 68.346

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.