MMsINC Database Search


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MMsINC code: MMs00528881

Type: Neutral
Formula: C₂₃H₂₉N₃O

SMILES:

O(C)c1ccc(cc1)-c1c2CCCCCCCCCCc2nc(N)c1C#N

InChI:

InChI=1/C23H29N3O/c1-27-18-14-12-17(13-15-18)22-19-10-8-6-4-2-3-5-7-9-11-21(19)26-23(25)20(22)16-24/h12-15H,2-11H2,1H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.187 kcal/mol

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

Topological Properties
Globularity: 0.104437	Sterimol/B1: 2.83463	Sterimol/B2: 3.56632	Sterimol/B3: 3.96797
Sterimol/B4: 9.86909	Sterimol/L: 15.4956

Surface and Volume Properties
Accessible surface: 617.126	Positive charged surface: 444.901	Negative charged surface: 170.806	Volume: 374
Hydrophobic surface: 471.35	Hydrophilic surface: 145.776

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.