MMsINC Database Search


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

MMsINC code: MMs02422318

Type: Neutral
Formula: C₂₄H₂₆N+

SMILES:

[NH+](Cc1cccc(C)c1C=C(c1ccccc1)c1ccccc1)(C)C

InChI:

InChI=1/C24H25N/c1-19-11-10-16-22(18-25(2)3)23(19)17-24(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17H,18H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4582 kcal/mol

Physical Properties
Molecular Weight: 328.479 g/mol	logS: -6.35753	SlogP: 4.31211	Reactive groups: 0

Topological Properties
Globularity: 0.368621	Sterimol/B1: 2.40876	Sterimol/B2: 2.43123	Sterimol/B3: 7.13435
Sterimol/B4: 8.08435	Sterimol/L: 13.0883

Surface and Volume Properties
Accessible surface: 591.747	Positive charged surface: 401.244	Negative charged surface: 190.503	Volume: 368.625
Hydrophobic surface: 548.616	Hydrophilic surface: 43.131

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

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

MMs02422319
NCID-ZINC04974324