MMsINC Database Search


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

MMsINC code: MMs00059366

Type: Ionized
Formula: C₂₁H₂₆N₃O+

SMILES:

O=C(N1c2c(CCc3c1cccc3)cccc2)CN1CC[NH+](CC1)C

InChI:

InChI=1/C21H25N3O/c1-22-12-14-23(15-13-22)16-21(25)24-19-8-4-2-6-17(19)10-11-18-7-3-5-9-20(18)24/h2-9H,10-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.724 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -3.44397	SlogP: 1.28014	Reactive groups: 0

Topological Properties
Globularity: 0.109825	Sterimol/B1: 3.42996	Sterimol/B2: 4.95392	Sterimol/B3: 5.28589
Sterimol/B4: 6.82979	Sterimol/L: 15.7657

Surface and Volume Properties
Accessible surface: 605.55	Positive charged surface: 448.953	Negative charged surface: 156.596	Volume: 350.25
Hydrophobic surface: 539.548	Hydrophilic surface: 66.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs00059365
ASINEX-ZINC00025353