MMsINC Database Search


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

MMsINC code: MMs00667782

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O=C(N1CCC(CC1)C(=O)NCCc1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H23N3O4/c25-20(22-13-10-16-4-2-1-3-5-16)17-11-14-23(15-12-17)21(26)18-6-8-19(9-7-18)24(27)28/h1-9,17H,10-15H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8602 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -4.52605	SlogP: 2.80587	Reactive groups: 0

Topological Properties
Globularity: 0.0484809	Sterimol/B1: 3.2458	Sterimol/B2: 4.20243	Sterimol/B3: 4.34717
Sterimol/B4: 6.45448	Sterimol/L: 20.0802

Surface and Volume Properties
Accessible surface: 663.675	Positive charged surface: 380.361	Negative charged surface: 283.315	Volume: 361.375
Hydrophobic surface: 511.227	Hydrophilic surface: 152.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.