MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02248928

Type: Ionized
Formula: C₁₈H₂₄NO₂+

SMILES:

OC(C([NH+](Cc1ccccc1)Cc1ccccc1)CO)C

InChI:

InChI=1/C18H23NO2/c1-15(21)18(14-20)19(12-16-8-4-2-5-9-16)13-17-10-6-3-7-11-17/h2-11,15,18,20-21H,12-14H2,1H3/p+1/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7606 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -2.92197	SlogP: 1.5462	Reactive groups: 0

Topological Properties
Globularity: 0.238792	Sterimol/B1: 2.79933	Sterimol/B2: 4.09539	Sterimol/B3: 6.16412
Sterimol/B4: 6.29037	Sterimol/L: 14.2078

Surface and Volume Properties
Accessible surface: 526.187	Positive charged surface: 353.115	Negative charged surface: 173.072	Volume: 311.375
Hydrophobic surface: 422.211	Hydrophilic surface: 103.976

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02248927
NCID-ZINC01594607