MMsINC Database Search


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MMsINC code: MMs00452411

Type: Neutral
Formula: C₂₃H₂₉N₃O

SMILES:

O1Cc2c(CC1(C)C)c(C#N)c(nc2CC(C)C)NCCc1ccccc1

InChI:

InChI=1/C23H29N3O/c1-16(2)12-21-20-15-27-23(3,4)13-18(20)19(14-24)22(26-21)25-11-10-17-8-6-5-7-9-17/h5-9,16H,10-13,15H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.902 kcal/mol

Physical Properties
Molecular Weight: 363.505 g/mol	logS: -4.91485	SlogP: 4.92399	Reactive groups: 0

Topological Properties
Globularity: 0.0633579	Sterimol/B1: 2.06851	Sterimol/B2: 3.45879	Sterimol/B3: 3.808
Sterimol/B4: 10.8748	Sterimol/L: 18.0939

Surface and Volume Properties
Accessible surface: 658.479	Positive charged surface: 432.245	Negative charged surface: 226.234	Volume: 379
Hydrophobic surface: 489.711	Hydrophilic surface: 168.768

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.