MMsINC Database Search


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

MMsINC code: MMs00818583

Type: Ionized
Formula: C₂₃H₃₃N₂O₂+

SMILES:

O(C)c1cc(ccc1OC)CC([NH+]1CCN(CC1)c1cc(ccc1C)C)C

InChI:

InChI=1/C23H32N2O2/c1-17-6-7-18(2)21(14-17)25-12-10-24(11-13-25)19(3)15-20-8-9-22(26-4)23(16-20)27-5/h6-9,14,16,19H,10-13,15H2,1-5H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.023 kcal/mol

Physical Properties
Molecular Weight: 369.529 g/mol	logS: -4.22636	SlogP: 2.65671	Reactive groups: 0

Topological Properties
Globularity: 0.0360215	Sterimol/B1: 3.14316	Sterimol/B2: 3.32815	Sterimol/B3: 4.34392
Sterimol/B4: 6.22626	Sterimol/L: 20.5039

Surface and Volume Properties
Accessible surface: 688.824	Positive charged surface: 533.174	Negative charged surface: 155.65	Volume: 399.625
Hydrophobic surface: 635.758	Hydrophilic surface: 53.066

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00818582
CHEMBRIDGE-ZINC04981277