MMsINC Database Search


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MMsINC code: MMs03466454

Type: Ionized
Formula: C₂₀H₂₄NO+

SMILES:

O(C1c2c(CCc3c1cccc3)cccc2)C1CC[NH+](C1)C

InChI:

InChI=1/C20H23NO/c1-21-13-12-17(14-21)22-20-18-8-4-2-6-15(18)10-11-16-7-3-5-9-19(16)20/h2-9,17,20H,10-14H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0223 kcal/mol

Physical Properties
Molecular Weight: 294.418 g/mol	logS: -4.33889	SlogP: 2.27364	Reactive groups: 0

Topological Properties
Globularity: 0.230314	Sterimol/B1: 3.55721	Sterimol/B2: 4.28395	Sterimol/B3: 4.45797
Sterimol/B4: 6.80589	Sterimol/L: 13.4013

Surface and Volume Properties
Accessible surface: 523.271	Positive charged surface: 379.647	Negative charged surface: 143.624	Volume: 315.25
Hydrophobic surface: 477.69	Hydrophilic surface: 45.581

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03466453
PUBCHEM-ZINC05966673