MMsINC Database Search


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

MMsINC code: MMs00682588

Type: Neutral
Formula: C₂₁H₂₅N₃O₅

SMILES:

O(C)c1cc(C(=O)N2CCN(CC2)c2cccc(C)c2C)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C21H25N3O5/c1-14-6-5-7-17(15(14)2)22-8-10-23(11-9-22)21(25)16-12-19(28-3)20(29-4)13-18(16)24(26)27/h5-7,12-13H,8-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.773 kcal/mol

Physical Properties
Molecular Weight: 399.447 g/mol	logS: -4.82099	SlogP: 3.19124	Reactive groups: 0

Topological Properties
Globularity: 0.11898	Sterimol/B1: 3.0571	Sterimol/B2: 5.18688	Sterimol/B3: 6.01032
Sterimol/B4: 6.17533	Sterimol/L: 17.703

Surface and Volume Properties
Accessible surface: 648.629	Positive charged surface: 443.101	Negative charged surface: 205.529	Volume: 375.25
Hydrophobic surface: 530.922	Hydrophilic surface: 117.707

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.