MMsINC Database Search


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MMsINC code: MMs01816451

Type: Neutral
Formula: C₂₃H₃₀NO+

SMILES:

O=C(C[n+]1ccccc1)c1cc2c(cc1CC)C(CCC2(C)C)(C)C

InChI:

InChI=1/C23H30NO/c1-6-17-14-19-20(23(4,5)11-10-22(19,2)3)15-18(17)21(25)16-24-12-8-7-9-13-24/h7-9,12-15H,6,10-11,16H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.853 kcal/mol

Physical Properties
Molecular Weight: 336.499 g/mol	logS: -7.02187	SlogP: 5.03477	Reactive groups: 0

Topological Properties
Globularity: 0.0982336	Sterimol/B1: 2.39312	Sterimol/B2: 2.91656	Sterimol/B3: 4.55114
Sterimol/B4: 8.81517	Sterimol/L: 16.3697

Surface and Volume Properties
Accessible surface: 607.26	Positive charged surface: 420.904	Negative charged surface: 186.356	Volume: 363.125
Hydrophobic surface: 479.828	Hydrophilic surface: 127.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.