MMsINC Database Search


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MMsINC code: MMs02321226

Type: Ionized
Formula: C₂₀H₂₄NO+

SMILES:

OC1C2CC[NH+](CC2)C1C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H23NO/c22-20-17-11-13-21(14-12-17)19(20)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-20,22H,11-14H2/p+1/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6053 kcal/mol

Physical Properties
Molecular Weight: 294.418 g/mol	logS: -3.51088	SlogP: 1.8565	Reactive groups: 0

Topological Properties
Globularity: 0.28461	Sterimol/B1: 2.47991	Sterimol/B2: 3.53441	Sterimol/B3: 4.39981
Sterimol/B4: 9.21546	Sterimol/L: 12.1346

Surface and Volume Properties
Accessible surface: 531.298	Positive charged surface: 368.924	Negative charged surface: 162.375	Volume: 314.75
Hydrophobic surface: 476.872	Hydrophilic surface: 54.426

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:

MMs02321225
NCID-ZINC01688604