MMsINC Database Search


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MMsINC code: MMs03646169

Type: Neutral
Formula: C₂₂H₂₉N₃O

SMILES:

O(CCCCCC)c1ccc(cc1)-c1c(CCC)c(nc(N)c1C#N)C

InChI:

InChI=1/C22H29N3O/c1-4-6-7-8-14-26-18-12-10-17(11-13-18)21-19(9-5-2)16(3)25-22(24)20(21)15-23/h10-13H,4-9,14H2,1-3H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8557 kcal/mol

Physical Properties
Molecular Weight: 351.494 g/mol	logS: -6.56551	SlogP: 5.42247	Reactive groups: 0

Topological Properties
Globularity: 0.0455203	Sterimol/B1: 2.8946	Sterimol/B2: 4.7912	Sterimol/B3: 5.50097
Sterimol/B4: 6.49683	Sterimol/L: 19.8488

Surface and Volume Properties
Accessible surface: 686.616	Positive charged surface: 484.176	Negative charged surface: 201.873	Volume: 374.125
Hydrophobic surface: 497.73	Hydrophilic surface: 188.886

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.