MMsINC Database Search


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MMsINC code: MMs00691215

Type: Ionized
Formula: C₂₁H₂₈NO+

SMILES:

O(CC)c1ccc(cc1)C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3076 kcal/mol

Physical Properties
Molecular Weight: 310.461 g/mol	logS: -4.38106	SlogP: 3.38927	Reactive groups: 0

Topological Properties
Globularity: 0.0642389	Sterimol/B1: 3.16579	Sterimol/B2: 3.26648	Sterimol/B3: 4.28244
Sterimol/B4: 7.44855	Sterimol/L: 18.1634

Surface and Volume Properties
Accessible surface: 627.201	Positive charged surface: 450.873	Negative charged surface: 176.328	Volume: 344.75
Hydrophobic surface: 578.602	Hydrophilic surface: 48.599

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00691214
CHEMBRIDGE-ZINC01227434