MMsINC Database Search


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MMsINC code: MMs03744540

Type: Neutral
Formula: C₂₃H₂₉N₃O

SMILES:

O(C)c1cc(ccc1)-c1c2CCCCCCCCCCc2nc(N)c1C#N

InChI:

InChI=1/C23H29N3O/c1-27-18-12-10-11-17(15-18)22-19-13-8-6-4-2-3-5-7-9-14-21(19)26-23(25)20(22)16-24/h10-12,15H,2-9,13-14H2,1H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.342 kcal/mol

Physical Properties
Molecular Weight: 363.505 g/mol	logS: -7.1667	SlogP: 5.43042	Reactive groups: 0

Topological Properties
Globularity: 0.104694	Sterimol/B1: 2.86203	Sterimol/B2: 3.50441	Sterimol/B3: 5.0521
Sterimol/B4: 8.97194	Sterimol/L: 15.9913

Surface and Volume Properties
Accessible surface: 617.415	Positive charged surface: 448.449	Negative charged surface: 168.413	Volume: 371.5
Hydrophobic surface: 470.008	Hydrophilic surface: 147.407

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: 0

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Ions/Tautomers related molecules: no related molecules available.