MMsINC Database Search


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MMsINC code: MMs02688908

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(CC)c1nc(nc2c1n(Cc1ccccc1)c(c2)-c1ccccc1)C

InChI:

InChI=1/C22H21N3O/c1-3-26-22-21-19(23-16(2)24-22)14-20(18-12-8-5-9-13-18)25(21)15-17-10-6-4-7-11-17/h4-14H,3,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9042 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.28467	SlogP: 5.12012	Reactive groups: 0

Topological Properties
Globularity: 0.153869	Sterimol/B1: 2.64249	Sterimol/B2: 3.18524	Sterimol/B3: 5.76625
Sterimol/B4: 8.07455	Sterimol/L: 14.4597

Surface and Volume Properties
Accessible surface: 600.04	Positive charged surface: 371.752	Negative charged surface: 228.288	Volume: 350.375
Hydrophobic surface: 522.561	Hydrophilic surface: 77.479

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.