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MMsINC code: MMs02824456

Type: Ionized
Formula: C₂₂H₃₀N₅O₃+

SMILES:

O=C(NCC[NH+]1CCN(CC1)c1ncccc1)c1c(C)c(C)c([N+](=O)[O-])c(C)c
1C

InChI:

InChI=1/C22H29N5O3/c1-15-17(3)21(27(29)30)18(4)16(2)20(15)22(28)24-9-10-25-11-13-26(14-12-25)19-7-5-6-8-23-19/h5-8H,9-14H2,1-4H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.352 kcal/mol

Physical Properties
Molecular Weight: 412.514 g/mol	logS: -4.38723	SlogP: 1.35838	Reactive groups: 0

Topological Properties
Globularity: 0.0280211	Sterimol/B1: 2.58152	Sterimol/B2: 2.67376	Sterimol/B3: 4.3051
Sterimol/B4: 7.15401	Sterimol/L: 22.0721

Surface and Volume Properties
Accessible surface: 708.727	Positive charged surface: 478.665	Negative charged surface: 230.062	Volume: 410.5
Hydrophobic surface: 563.196	Hydrophilic surface: 145.531

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

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Parent related molecule:

MMs02824455
PUBCHEM-ZINC01847068