MMsINC Database Search


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MMsINC code: MMs02303172

Type: Ionized
Formula: C₁₈H₂₄NO₂+

SMILES:

O(CC[NH+](C(C(O)c1ccccc1)c1ccccc1)C)C

InChI:

InChI=1/C18H23NO2/c1-19(13-14-21-2)17(15-9-5-3-6-10-15)18(20)16-11-7-4-8-12-16/h3-12,17-18,20H,13-14H2,1-2H3/p+1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3491 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -2.93994	SlogP: 1.8134	Reactive groups: 0

Topological Properties
Globularity: 0.183744	Sterimol/B1: 3.2406	Sterimol/B2: 3.46626	Sterimol/B3: 4.35765
Sterimol/B4: 8.69253	Sterimol/L: 13.681

Surface and Volume Properties
Accessible surface: 542.933	Positive charged surface: 396.885	Negative charged surface: 146.048	Volume: 311.5
Hydrophobic surface: 492.941	Hydrophilic surface: 49.992

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02303171
NCID-ZINC01667044