MMsINC Database Search


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

MMsINC code: MMs01009092

Type: Ionized
Formula: C₂₁H₂₆N₃O+

SMILES:

O(CCn1c2c(nc1C[NH+]1CCCCC1)cccc2)c1ccccc1

InChI:

InChI=1/C21H25N3O/c1-3-9-18(10-4-1)25-16-15-24-20-12-6-5-11-19(20)22-21(24)17-23-13-7-2-8-14-23/h1,3-6,9-12H,2,7-8,13-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6341 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -3.97634	SlogP: 3.2169	Reactive groups: 0

Topological Properties
Globularity: 0.190968	Sterimol/B1: 3.28491	Sterimol/B2: 4.82729	Sterimol/B3: 5.68349
Sterimol/B4: 7.9133	Sterimol/L: 14.9327

Surface and Volume Properties
Accessible surface: 628.913	Positive charged surface: 426.86	Negative charged surface: 202.053	Volume: 355.25
Hydrophobic surface: 591.448	Hydrophilic surface: 37.465

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:

MMs01009091
CHEMDIV-ZINC06745995