MMsINC Database Search


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

MMsINC code: MMs02294075

Type: Ionized
Formula: C₂₁H₃₁N₂O+

SMILES:

OC(C[NH+](CCC)CCC)c1cc2nc3CCCCc3cc2cc1

InChI:

InChI=1/C21H30N2O/c1-3-11-23(12-4-2)15-21(24)18-10-9-17-13-16-7-5-6-8-19(16)22-20(17)14-18/h9-10,13-14,21,24H,3-8,11-12,15H2,1-2H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6293 kcal/mol

Physical Properties
Molecular Weight: 327.492 g/mol	logS: -3.76471	SlogP: 2.94734	Reactive groups: 0

Topological Properties
Globularity: 0.0391959	Sterimol/B1: 2.4078	Sterimol/B2: 2.69083	Sterimol/B3: 4.5802
Sterimol/B4: 8.78545	Sterimol/L: 18.1327

Surface and Volume Properties
Accessible surface: 650.971	Positive charged surface: 489.987	Negative charged surface: 155.83	Volume: 358.375
Hydrophobic surface: 549.013	Hydrophilic surface: 101.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02294074
NCID-ZINC01655477