MMsINC Database Search


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

CHEMBRIDGE-ZINC03684144

MMsINC code: MMs00754537

Type: Ionized
Formula: C₂₃H₂₇N₂O+

SMILES:

O(Cc1cc2c3CCCC4[NH+](CCn(c34)c2cc1)Cc1ccccc1)C

InChI:

InChI=1/C23H26N2O/c1-26-16-18-10-11-21-20(14-18)19-8-5-9-22-23(19)25(21)13-12-24(22)15-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,22H,5,8-9,12-13,15-16H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0406 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 347.482 g/mol	logS: -4.18912	SlogP: 4.15847	Reactive groups: 0

Topological Properties
Globularity: 0.0621327	Sterimol/B1: 2.83378	Sterimol/B2: 3.55567	Sterimol/B3: 4.68645
Sterimol/B4: 7.42061	Sterimol/L: 18.6574

Surface and Volume Properties
Accessible surface: 633.361	Positive charged surface: 467.51	Negative charged surface: 160.398	Volume: 365.375
Hydrophobic surface: 603.14	Hydrophilic surface: 30.221

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00754536
CHEMBRIDGE-ZINC03684144