MMsINC Database Search


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

MMsINC code: MMs02179056

Type: Neutral
Formula: C₂₇H₃₀N₂+2

SMILES:

[N+](C)(C)(C)c1ccc(cc1)CC(c1ccccc1)c1[n+](c2c(cc1)cccc2)C

InChI:

InChI=1/C27H30N2/c1-28-26-13-9-8-12-23(26)16-19-27(28)25(22-10-6-5-7-11-22)20-21-14-17-24(18-15-21)29(2,3)4/h5-19,25H,20H2,1-4H3/q+2/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.066 kcal/mol

Physical Properties
Molecular Weight: 382.551 g/mol	logS: -5.29985	SlogP: 5.59477	Reactive groups: 0

Topological Properties
Globularity: 0.113073	Sterimol/B1: 2.4187	Sterimol/B2: 3.24051	Sterimol/B3: 6.35728
Sterimol/B4: 7.30191	Sterimol/L: 18.4419

Surface and Volume Properties
Accessible surface: 663.935	Positive charged surface: 472.537	Negative charged surface: 186.088	Volume: 408.625
Hydrophobic surface: 586.875	Hydrophilic surface: 77.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.