MMsINC Database Search


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MMsINC code: MMs01466813

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(C(=O)c1c2CC(CCc2nc2c1cccc2)C(C)(C)C)C(C#N)C

InChI:

InChI=1/C21H24N2O2/c1-13(12-22)25-20(24)19-15-7-5-6-8-17(15)23-18-10-9-14(11-16(18)19)21(2,3)4/h5-8,13-14H,9-11H2,1-4H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3775 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -6.20942	SlogP: 4.45462	Reactive groups: 0

Topological Properties
Globularity: 0.0828036	Sterimol/B1: 2.85715	Sterimol/B2: 3.43899	Sterimol/B3: 3.85315
Sterimol/B4: 9.56376	Sterimol/L: 14.5898

Surface and Volume Properties
Accessible surface: 578.917	Positive charged surface: 342.12	Negative charged surface: 231.115	Volume: 341
Hydrophobic surface: 398.167	Hydrophilic surface: 180.75

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.