MMsINC Database Search


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MMsINC code: MMs02256234

Type: Ionized
Formula: C₂₁H₂₈NO+

SMILES:

Oc1ccc(cc1C[NH+]1CCCCC1)C(C)(C)c1ccccc1

InChI:

InChI=1/C21H27NO/c1-21(2,18-9-5-3-6-10-18)19-11-12-20(23)17(15-19)16-22-13-7-4-8-14-22/h3,5-6,9-12,15,23H,4,7-8,13-14,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4846 kcal/mol

Physical Properties
Molecular Weight: 310.461 g/mol	logS: -4.77096	SlogP: 3.5533	Reactive groups: 0

Topological Properties
Globularity: 0.130874	Sterimol/B1: 2.64154	Sterimol/B2: 3.9926	Sterimol/B3: 4.21376
Sterimol/B4: 7.41318	Sterimol/L: 15.0183

Surface and Volume Properties
Accessible surface: 586.855	Positive charged surface: 431.821	Negative charged surface: 155.034	Volume: 341.625
Hydrophobic surface: 515.573	Hydrophilic surface: 71.282

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:

MMs02256233
NCID-ZINC01603583