MMsINC Database Search


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

MMsINC code: MMs00540629

Type: Neutral
Formula: C₁₈H₂₃N₃O₅

SMILES:

OC(=O)C1CCCCC1C(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H23N3O5/c22-17(15-3-1-2-4-16(15)18(23)24)20-11-9-19(10-12-20)13-5-7-14(8-6-13)21(25)26/h5-8,15-16H,1-4,9-12H2,(H,23,24)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.134 kcal/mol

Physical Properties
Molecular Weight: 361.398 g/mol	logS: -3.40956	SlogP: 2.1344	Reactive groups: 0

Topological Properties
Globularity: 0.0765598	Sterimol/B1: 2.87918	Sterimol/B2: 3.05393	Sterimol/B3: 4.44319
Sterimol/B4: 6.6164	Sterimol/L: 17.3603

Surface and Volume Properties
Accessible surface: 574.347	Positive charged surface: 360.268	Negative charged surface: 214.079	Volume: 328.125
Hydrophobic surface: 392.15	Hydrophilic surface: 182.197

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00540630
CHEMBLOCK-ZINC03879448