MMsINC Database Search


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MMsINC code: MMs02371017

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

OC(C[NH2+]C1CCCCC1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c22-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)16-21-19-14-8-3-9-15-19/h1-2,4-7,10-13,19,21-22H,3,8-9,14-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2409 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -4.13749	SlogP: 3.1301	Reactive groups: 0

Topological Properties
Globularity: 0.146716	Sterimol/B1: 2.50645	Sterimol/B2: 3.42027	Sterimol/B3: 4.69504
Sterimol/B4: 9.13513	Sterimol/L: 15.2138

Surface and Volume Properties
Accessible surface: 579.836	Positive charged surface: 397.277	Negative charged surface: 182.559	Volume: 324.625
Hydrophobic surface: 548.916	Hydrophilic surface: 30.92

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

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:

MMs02371016
NCID-ZINC01843022