MMsINC Database Search


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MMsINC code: MMs02248411

Type: Ionized
Formula: C₁₈H₂₃NO₂

SMILES:

OCC([NH2+]C(Cc1ccccc1)c1ccccc1)(C[O-])C

InChI:

InChI=1/C18H22NO2/c1-18(13-20,14-21)19-17(16-10-6-3-7-11-16)12-15-8-4-2-5-9-15/h2-11,17,19-20H,12-14H2,1H3/q-1/p+1/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1514 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -2.92401	SlogP: 1.81077	Reactive groups: 0

Topological Properties
Globularity: 0.220135	Sterimol/B1: 2.39295	Sterimol/B2: 4.36344	Sterimol/B3: 5.03412
Sterimol/B4: 5.79688	Sterimol/L: 14.3631

Surface and Volume Properties
Accessible surface: 520.561	Positive charged surface: 315.661	Negative charged surface: 204.9	Volume: 302
Hydrophobic surface: 429.138	Hydrophilic surface: 91.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	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:

MMs02248410
NCID-ZINC01594041