MMsINC Database Search


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

MMsINC code: MMs01240598

Type: Ionized
Formula: C₂₃H₃₂NO₂+

SMILES:

O(CC(O)C[NH+]1CCC(CC1)Cc1ccccc1)c1cc(ccc1C)C

InChI:

InChI=1/C23H31NO2/c1-18-8-9-19(2)23(14-18)26-17-22(25)16-24-12-10-21(11-13-24)15-20-6-4-3-5-7-20/h3-9,14,21-22,25H,10-13,15-17H2,1-2H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2222 kcal/mol

Physical Properties
Molecular Weight: 354.514 g/mol	logS: -4.51214	SlogP: 2.58071	Reactive groups: 0

Topological Properties
Globularity: 0.0403292	Sterimol/B1: 2.06621	Sterimol/B2: 3.88582	Sterimol/B3: 4.30181
Sterimol/B4: 7.6126	Sterimol/L: 21.1707

Surface and Volume Properties
Accessible surface: 692.294	Positive charged surface: 491.504	Negative charged surface: 200.79	Volume: 384.875
Hydrophobic surface: 645.69	Hydrophilic surface: 46.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01240597
ENAMINE-ZINC01462637