MMsINC Database Search


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MMsINC code: MMs02239194

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

OC1(CC([NH+](C)C(C1)c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C20H25NO/c1-3-20(22)14-18(16-10-6-4-7-11-16)21(2)19(15-20)17-12-8-5-9-13-17/h4-13,18-19,22H,3,14-15H2,1-2H3/p+1/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5949 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.87866	SlogP: 3.1096	Reactive groups: 0

Topological Properties
Globularity: 0.222894	Sterimol/B1: 2.5531	Sterimol/B2: 3.65027	Sterimol/B3: 4.34501
Sterimol/B4: 8.73326	Sterimol/L: 14.2398

Surface and Volume Properties
Accessible surface: 558.597	Positive charged surface: 379.005	Negative charged surface: 179.592	Volume: 326.125
Hydrophobic surface: 493.295	Hydrophilic surface: 65.302

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

MMs02239193
NCID-ZINC01582016