MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02302160

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

OC(C([NH+]1CCC(CC1)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c1-16-12-14-21(15-13-16)19(17-8-4-2-5-9-17)20(22)18-10-6-3-7-11-18/h2-11,16,19-20,22H,12-15H2,1H3/p+1/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7814 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -4.06667	SlogP: 2.9671	Reactive groups: 0

Topological Properties
Globularity: 0.182908	Sterimol/B1: 3.70717	Sterimol/B2: 3.73944	Sterimol/B3: 4.15584
Sterimol/B4: 9.69272	Sterimol/L: 13.876

Surface and Volume Properties
Accessible surface: 562.336	Positive charged surface: 385.481	Negative charged surface: 176.855	Volume: 324.5
Hydrophobic surface: 505.857	Hydrophilic surface: 56.479

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:

MMs02302159
NCID-ZINC01666024