MMsINC Database Search


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

MMsINC code: MMs00542277

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O1CCN(CC1)c1cc(NC(C)c2ccccc2)c([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N3O3/c1-14(15-5-3-2-4-6-15)19-17-13-16(7-8-18(17)21(22)23)20-9-11-24-12-10-20/h2-8,13-14,19H,9-12H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.418 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -4.28557	SlogP: 3.7	Reactive groups: 0

Topological Properties
Globularity: 0.0683992	Sterimol/B1: 1.969	Sterimol/B2: 4.42114	Sterimol/B3: 5.32373
Sterimol/B4: 6.74081	Sterimol/L: 16.3147

Surface and Volume Properties
Accessible surface: 570.853	Positive charged surface: 350.04	Negative charged surface: 220.813	Volume: 313.75
Hydrophobic surface: 452.79	Hydrophilic surface: 118.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.