MMsINC Database Search


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MMsINC code: MMs03145033

Type: Neutral
Formula: C₂₂H₂₉N₃O

SMILES:

O(C)c1ccccc1-c1c(CCCC)c(nc(N)c1C#N)CCCCC

InChI:

InChI=1/C22H29N3O/c1-4-6-8-13-19-16(11-7-5-2)21(18(15-23)22(24)25-19)17-12-9-10-14-20(17)26-3/h9-10,12,14H,4-8,11,13H2,1-3H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5153 kcal/mol

Physical Properties
Molecular Weight: 351.494 g/mol	logS: -6.75352	SlogP: 5.28632	Reactive groups: 0

Topological Properties
Globularity: 0.263586	Sterimol/B1: 3.98105	Sterimol/B2: 5.82652	Sterimol/B3: 6.06902
Sterimol/B4: 7.04908	Sterimol/L: 15.7057

Surface and Volume Properties
Accessible surface: 667.841	Positive charged surface: 482.77	Negative charged surface: 184.821	Volume: 375.125
Hydrophobic surface: 487.997	Hydrophilic surface: 179.844

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.