MMsINC Database Search


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

MMsINC code: MMs03576418

Type: Neutral
Formula: C₂₄H₃₁N₄O+

SMILES:

O=C(Nc1cc2[nH]c([n+](c2cc1)C)CCN1CCC(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C24H30N4O/c1-17-4-6-19(7-5-17)24(29)25-20-8-9-22-21(16-20)26-23(27(22)3)12-15-28-13-10-18(2)11-14-28/h4-9,16,18H,10-15H2,1-3H3,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4763 kcal/mol

Physical Properties
Molecular Weight: 391.539 g/mol	logS: -5.15222	SlogP: 4.18669	Reactive groups: 0

Topological Properties
Globularity: 0.022075	Sterimol/B1: 2.95065	Sterimol/B2: 3.3422	Sterimol/B3: 3.72666
Sterimol/B4: 7.48748	Sterimol/L: 23.2129

Surface and Volume Properties
Accessible surface: 725.215	Positive charged surface: 525.872	Negative charged surface: 199.344	Volume: 407
Hydrophobic surface: 604.555	Hydrophilic surface: 120.66

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

MMs03576419
PUBCHEM-ZINC06167768