MMsINC Database Search


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MMsINC code: MMs03450026

Type: Neutral
Formula: C₂₄H₂₆N₃O+

SMILES:

O(CCC[n+]1c2c([nH]c1-c1ccc(N(C)C)cc1)cccc2)c1ccccc1

InChI:

InChI=1/C24H25N3O/c1-26(2)20-15-13-19(14-16-20)24-25-22-11-6-7-12-23(22)27(24)17-8-18-28-21-9-4-3-5-10-21/h3-7,9-16H,8,17-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.098 kcal/mol

Physical Properties
Molecular Weight: 372.492 g/mol	logS: -6.33376	SlogP: 4.9239	Reactive groups: 0

Topological Properties
Globularity: 0.103628	Sterimol/B1: 2.78496	Sterimol/B2: 3.07575	Sterimol/B3: 4.6224
Sterimol/B4: 13.1267	Sterimol/L: 15.7208

Surface and Volume Properties
Accessible surface: 683.806	Positive charged surface: 475.991	Negative charged surface: 207.816	Volume: 385.25
Hydrophobic surface: 634.984	Hydrophilic surface: 48.822

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

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.