MMsINC Database Search


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MMsINC code: MMs02751842

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(CC(=O)N\N=C\c1c2c([nH]c1)cccc2)c1ccccc1C(C)(C)C

InChI:

InChI=1/C21H23N3O2/c1-21(2,3)17-9-5-7-11-19(17)26-14-20(25)24-23-13-15-12-22-18-10-6-4-8-16(15)18/h4-13,22H,14H2,1-3H3,(H,24,25)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.463 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.611	SlogP: 3.9945	Reactive groups: 0

Topological Properties
Globularity: 0.0191336	Sterimol/B1: 2.70591	Sterimol/B2: 3.61755	Sterimol/B3: 3.63071
Sterimol/B4: 7.52388	Sterimol/L: 18.4971

Surface and Volume Properties
Accessible surface: 643.244	Positive charged surface: 387.199	Negative charged surface: 250.074	Volume: 352.375
Hydrophobic surface: 471.242	Hydrophilic surface: 172.002

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.