MMsINC Database Search


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MMsINC code: MMs01819037

Type: Neutral
Formula: C₂₃H₂₅NO

SMILES:

O(CC)c1ccc(cc1)-c1nc(cc(c1)-c1ccccc1)C(C)(C)C

InChI:

InChI=1/C23H25NO/c1-5-25-20-13-11-18(12-14-20)21-15-19(17-9-7-6-8-10-17)16-22(24-21)23(2,3)4/h6-16H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.278 kcal/mol

Physical Properties
Molecular Weight: 331.459 g/mol	logS: -6.24459	SlogP: 6.1118	Reactive groups: 0

Topological Properties
Globularity: 0.0281091	Sterimol/B1: 3.49974	Sterimol/B2: 3.60212	Sterimol/B3: 6.69774
Sterimol/B4: 6.71867	Sterimol/L: 17.2132

Surface and Volume Properties
Accessible surface: 637.791	Positive charged surface: 369.901	Negative charged surface: 250.528	Volume: 355.875
Hydrophobic surface: 547.449	Hydrophilic surface: 90.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.