MMsINC Database Search


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

MMsINC code: MMs00937988

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

O=C(NC1CCCC1)C([NH+](Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C21H26N2O/c1-23(16-17-10-4-2-5-11-17)20(18-12-6-3-7-13-18)21(24)22-19-14-8-9-15-19/h2-7,10-13,19-20H,8-9,14-16H2,1H3,(H,22,24)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3412 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -4.12833	SlogP: 2.8633	Reactive groups: 0

Topological Properties
Globularity: 0.134088	Sterimol/B1: 3.06199	Sterimol/B2: 4.47193	Sterimol/B3: 4.82997
Sterimol/B4: 7.35968	Sterimol/L: 15.5193

Surface and Volume Properties
Accessible surface: 606.419	Positive charged surface: 419.475	Negative charged surface: 186.945	Volume: 350.75
Hydrophobic surface: 566.815	Hydrophilic surface: 39.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs00937987
CHEMDIV-ZINC04570250