MMsINC Database Search


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

MMsINC code: MMs02296010

Type: Ionized
Formula: C₁₅H₂₂N₃O₃+

SMILES:

O=C(N(CC[NH+]1CCCC1)C)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H21N3O3/c1-16(10-11-17-8-2-3-9-17)15(19)12-13-4-6-14(7-5-13)18(20)21/h4-7H,2-3,8-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1225 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -2.7026	SlogP: 0.27437	Reactive groups: 0

Topological Properties
Globularity: 0.0682884	Sterimol/B1: 2.12538	Sterimol/B2: 3.17659	Sterimol/B3: 3.84234
Sterimol/B4: 8.1096	Sterimol/L: 16.8254

Surface and Volume Properties
Accessible surface: 560.386	Positive charged surface: 386.807	Negative charged surface: 173.58	Volume: 290.875
Hydrophobic surface: 429.988	Hydrophilic surface: 130.398

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02296009
NCID-ZINC01657941