MMsINC Database Search


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MMsINC code: MMs03109515

Type: Neutral
Formula: C₂₂H₁₉N₅O

SMILES:

O(C)c1cc2c([nH]cc2CCNc2nc(ncc2)-c2cc(ccc2)C#N)cc1

InChI:

InChI=1/C22H19N5O/c1-28-18-5-6-20-19(12-18)17(14-26-20)7-9-24-21-8-10-25-22(27-21)16-4-2-3-15(11-16)13-23/h2-6,8,10-12,14,26H,7,9H2,1H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8912 kcal/mol

Physical Properties
Molecular Weight: 369.428 g/mol	logS: -5.6017	SlogP: 4.15975	Reactive groups: 0

Topological Properties
Globularity: 0.0599232	Sterimol/B1: 2.51936	Sterimol/B2: 3.94095	Sterimol/B3: 5.41706
Sterimol/B4: 8.7119	Sterimol/L: 20.2828

Surface and Volume Properties
Accessible surface: 676.433	Positive charged surface: 435.863	Negative charged surface: 230.425	Volume: 361.625
Hydrophobic surface: 485.538	Hydrophilic surface: 190.895

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.