MMsINC Database Search


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MMsINC code: MMs00250691

Type: Neutral
Formula: C₂₃H₂₃N₅O₂

SMILES:

O(C)c1cc(ccc1)Cn1c2nc(C)c(NC(=O)Nc3ccccc3)cc2nc1C

InChI:

InChI=1/C23H23N5O2/c1-15-20(27-23(29)26-18-9-5-4-6-10-18)13-21-22(24-15)28(16(2)25-21)14-17-8-7-11-19(12-17)30-3/h4-13H,14H2,1-3H3,(H2,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.988 kcal/mol

Physical Properties
Molecular Weight: 401.47 g/mol	logS: -5.66864	SlogP: 5.01544	Reactive groups: 0

Topological Properties
Globularity: 0.0480448	Sterimol/B1: 2.41784	Sterimol/B2: 3.42851	Sterimol/B3: 5.39689
Sterimol/B4: 8.64871	Sterimol/L: 19.6924

Surface and Volume Properties
Accessible surface: 692.012	Positive charged surface: 463.237	Negative charged surface: 228.775	Volume: 388.25
Hydrophobic surface: 591.463	Hydrophilic surface: 100.549

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.