MMsINC Database Search


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MMsINC code: MMs00481897

Type: Ionized
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(C)c1cc(ccc1)CC1CN(CCC1[NH3+])C(=O)c1ccccc1

InChI:

InChI=1/C20H24N2O2/c1-24-18-9-5-6-15(13-18)12-17-14-22(11-10-19(17)21)20(23)16-7-3-2-4-8-16/h2-9,13,17,19H,10-12,14,21H2,1H3/p+1/t17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0737 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.39868	SlogP: 2.01047	Reactive groups: 0

Topological Properties
Globularity: 0.121734	Sterimol/B1: 2.37105	Sterimol/B2: 2.46949	Sterimol/B3: 5.80779
Sterimol/B4: 8.07261	Sterimol/L: 16.8549

Surface and Volume Properties
Accessible surface: 603.557	Positive charged surface: 424.155	Negative charged surface: 179.402	Volume: 339
Hydrophobic surface: 510.57	Hydrophilic surface: 92.987

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

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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Parent related molecule:

MMs00481896
AURORAFEINCHEMIE-ZINC06780179