MMsINC Database Search


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

MMsINC code: MMs03431629

Type: Neutral
Formula: C₂₃H₂₂N₃O+

SMILES:

O(CC)c1ccc(cc1)C1([n+]2c([nH]c3c2cccc3)-c2c(N1)cccc2)C

InChI:

InChI=1/C23H21N3O/c1-3-27-17-14-12-16(13-15-17)23(2)25-19-9-5-4-8-18(19)22-24-20-10-6-7-11-21(20)26(22)23/h4-15H,3H2,1-2H3,(H,24,25)/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4249 kcal/mol

Physical Properties
Molecular Weight: 356.449 g/mol	logS: -6.83382	SlogP: 4.9791	Reactive groups: 0

Topological Properties
Globularity: 0.247536	Sterimol/B1: 3.05212	Sterimol/B2: 6.1255	Sterimol/B3: 6.85567
Sterimol/B4: 6.9306	Sterimol/L: 13.4763

Surface and Volume Properties
Accessible surface: 605.735	Positive charged surface: 385.053	Negative charged surface: 220.683	Volume: 354
Hydrophobic surface: 512.41	Hydrophilic surface: 93.325

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.