MMsINC Database Search


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MMsINC code: MMs02859825

Type: Ionized
Formula: C₁₈H₂₃N₂O₂+

SMILES:

O(CC[NH+](CCc1ccccc1)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C18H22N2O2/c1-20(13-12-16-8-4-2-5-9-16)14-15-22-18(21)19-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6774 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -3.36666	SlogP: 1.99247	Reactive groups: 0

Topological Properties
Globularity: 0.100162	Sterimol/B1: 2.16513	Sterimol/B2: 2.91367	Sterimol/B3: 5.0411
Sterimol/B4: 8.6588	Sterimol/L: 17.3264

Surface and Volume Properties
Accessible surface: 604.2	Positive charged surface: 402.333	Negative charged surface: 201.867	Volume: 317.75
Hydrophobic surface: 524.607	Hydrophilic surface: 79.593

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02859824
PUBCHEM-ZINC02033282