MMsINC Database Search


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MMsINC code: MMs02508501

Type: Neutral
Formula: C₂₃H₃₀NO₂+

SMILES:

OC1(CC[N+](CC1C(=O)c1ccc(cc1)C)(CC)C)c1ccc(cc1)C

InChI:

InChI=1/C23H30NO2/c1-5-24(4)15-14-23(26,20-12-8-18(3)9-13-20)21(16-24)22(25)19-10-6-17(2)7-11-19/h6-13,21,26H,5,14-16H2,1-4H3/q+1/t21-,23-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.651 kcal/mol

Physical Properties
Molecular Weight: 352.498 g/mol	logS: -4.4048	SlogP: 4.17184	Reactive groups: 0

Topological Properties
Globularity: 0.167048	Sterimol/B1: 2.13942	Sterimol/B2: 2.81542	Sterimol/B3: 4.7089
Sterimol/B4: 10.577	Sterimol/L: 15.0488

Surface and Volume Properties
Accessible surface: 602.91	Positive charged surface: 411.079	Negative charged surface: 191.83	Volume: 365.625
Hydrophobic surface: 522.951	Hydrophilic surface: 79.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.