MMsINC Database Search


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

MMsINC code: MMs01030548

Type: Ionized
Formula: C₂₁H₃₄N₃O₂+

SMILES:

O=C([O-])c1n(c2c(cccc2)c1C[NH2+]CC[NH+](CC(C)C)CC(C)C)C

InChI:

InChI=1/C21H33N3O2/c1-15(2)13-24(14-16(3)4)11-10-22-12-18-17-8-6-7-9-19(17)23(5)20(18)21(25)26/h6-9,15-16,22H,10-14H2,1-5H3,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0603 kcal/mol

Physical Properties
Molecular Weight: 360.522 g/mol	logS: -3.00267	SlogP: 0.4277	Reactive groups: 0

Topological Properties
Globularity: 0.0507818	Sterimol/B1: 2.20937	Sterimol/B2: 4.00036	Sterimol/B3: 5.19255
Sterimol/B4: 7.13513	Sterimol/L: 17.3753

Surface and Volume Properties
Accessible surface: 670.938	Positive charged surface: 472.719	Negative charged surface: 192.515	Volume: 389.375
Hydrophobic surface: 512.944	Hydrophilic surface: 157.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
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:

MMs01030547
CHEMDIV-ZINC06803394