MMsINC Database Search


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

MMsINC code: MMs02163263

Type: Neutral
Formula: C₂₁H₂₇N₅O₃

SMILES:

O=C(Nc1ccc(cc1)C(C)(C)C)N1CCCN(CC1)c1ncc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H27N5O3/c1-21(2,3)16-5-7-17(8-6-16)23-20(27)25-12-4-11-24(13-14-25)19-10-9-18(15-22-19)26(28)29/h5-10,15H,4,11-14H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.057 kcal/mol

Physical Properties
Molecular Weight: 397.479 g/mol	logS: -5.25749	SlogP: 4.0315	Reactive groups: 0

Topological Properties
Globularity: 0.0606872	Sterimol/B1: 3.09956	Sterimol/B2: 4.62275	Sterimol/B3: 5.73374
Sterimol/B4: 5.74887	Sterimol/L: 19.13

Surface and Volume Properties
Accessible surface: 669.154	Positive charged surface: 434.69	Negative charged surface: 234.464	Volume: 379.125
Hydrophobic surface: 491.218	Hydrophilic surface: 177.936

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.