MMsINC Database Search


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MMsINC code: MMs01305249

Type: Neutral
Formula: C₂₄H₂₇N₂O₂+

SMILES:

O(C)c1ccc(cc1)-c1n2CCCCCc2[n+](c1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C24H27N2O2/c1-18-7-9-20(10-8-18)23(27)17-25-16-22(19-11-13-21(28-2)14-12-19)26-15-5-3-4-6-24(25)26/h7-14,16H,3-6,15,17H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.874 kcal/mol

Physical Properties
Molecular Weight: 375.492 g/mol	logS: -5.39246	SlogP: 4.90169	Reactive groups: 0

Topological Properties
Globularity: 0.0533913	Sterimol/B1: 3.60029	Sterimol/B2: 3.67516	Sterimol/B3: 3.89108
Sterimol/B4: 7.96403	Sterimol/L: 20.3589

Surface and Volume Properties
Accessible surface: 669.069	Positive charged surface: 465.672	Negative charged surface: 203.397	Volume: 384.5
Hydrophobic surface: 608.482	Hydrophilic surface: 60.587

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