MMsINC Database Search


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

MMsINC code: MMs02179044

Type: Neutral
Formula: C₂₁H₂₉N₂+

SMILES:

[N+](C)(C)(C)c1ccc(cc1)CCC1N(c2c(CC1)cccc2)C

InChI:

InChI=1/C21H29N2/c1-22-19(14-12-18-7-5-6-8-21(18)22)13-9-17-10-15-20(16-11-17)23(2,3)4/h5-8,10-11,15-16,19H,9,12-14H2,1-4H3/q+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.849 kcal/mol

Physical Properties
Molecular Weight: 309.477 g/mol	logS: -3.5261	SlogP: 4.26704	Reactive groups: 0

Topological Properties
Globularity: 0.0408667	Sterimol/B1: 2.30823	Sterimol/B2: 2.66818	Sterimol/B3: 4.4654
Sterimol/B4: 6.21565	Sterimol/L: 18.1163

Surface and Volume Properties
Accessible surface: 581.245	Positive charged surface: 446.113	Negative charged surface: 135.132	Volume: 338.75
Hydrophobic surface: 531.722	Hydrophilic surface: 49.523

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.