MMsINC Database Search


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

MMsINC code: MMs00683917

Type: Neutral
Formula: C₂₃H₂₃N₂+

SMILES:

[NH2+](C(Cc1ccccc1)c1ccccc1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H22N2/c1-3-9-18(10-4-1)15-23(19-11-5-2-6-12-19)25-17-20-16-24-22-14-8-7-13-21(20)22/h1-14,16,23-25H,15,17H2/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8075 kcal/mol

Physical Properties
Molecular Weight: 327.451 g/mol	logS: -4.98816	SlogP: 4.57717	Reactive groups: 0

Topological Properties
Globularity: 0.13746	Sterimol/B1: 3.44976	Sterimol/B2: 3.58367	Sterimol/B3: 3.91572
Sterimol/B4: 9.299	Sterimol/L: 15.0987

Surface and Volume Properties
Accessible surface: 612.333	Positive charged surface: 364.398	Negative charged surface: 243.683	Volume: 356.625
Hydrophobic surface: 555.985	Hydrophilic surface: 56.348

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

Ions/Tautomers related molecules

MMs00683918
CHEMBRIDGE-ZINC01187655