MMsINC Database Search


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MMsINC code: MMs01979797

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O(C)c1cc(Nc2nc(nc3n(ncc23)CCc2ccccc2)C)ccc1OC

InChI:

InChI=1/C22H23N5O2/c1-15-24-21(26-17-9-10-19(28-2)20(13-17)29-3)18-14-23-27(22(18)25-15)12-11-16-7-5-4-6-8-16/h4-10,13-14H,11-12H2,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.846 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -5.08297	SlogP: 4.40459	Reactive groups: 0

Topological Properties
Globularity: 0.0258427	Sterimol/B1: 2.11645	Sterimol/B2: 3.03855	Sterimol/B3: 3.71317
Sterimol/B4: 7.90898	Sterimol/L: 20.8405

Surface and Volume Properties
Accessible surface: 696.773	Positive charged surface: 506.777	Negative charged surface: 184.599	Volume: 380.375
Hydrophobic surface: 624.463	Hydrophilic surface: 72.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.