MMsINC Database Search


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MMsINC code: MMs02823198

Type: Neutral
Formula: C₂₃H₂₇N₂O₂+

SMILES:

O(C(=O)N(C)C)c1ccc2c(cccc2)c1C[N+](Cc1ccccc1)(C)C

InChI:

InChI=1/C23H27N2O2/c1-24(2)23(26)27-22-15-14-19-12-8-9-13-20(19)21(22)17-25(3,4)16-18-10-6-5-7-11-18/h5-15H,16-17H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.648 kcal/mol

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -4.85312	SlogP: 5.2096	Reactive groups: 0

Topological Properties
Globularity: 0.148724	Sterimol/B1: 2.47844	Sterimol/B2: 2.53566	Sterimol/B3: 4.93738
Sterimol/B4: 11.7039	Sterimol/L: 13.8632

Surface and Volume Properties
Accessible surface: 613.24	Positive charged surface: 423.188	Negative charged surface: 182.844	Volume: 374.25
Hydrophobic surface: 561.513	Hydrophilic surface: 51.727

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.