MMsINC Database Search


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MMsINC code: MMs00294811

Type: Ionized
Formula: C₁₈H₂₃N₆O₄+

SMILES:

O=[N+]([O-])c1ccc(NCC[NH3+])cc1N1CCN(CC1)c1ccc([N+](=O)[O-])
cc1

InChI:

InChI=1/C18H22N6O4/c19-7-8-20-14-1-6-17(24(27)28)18(13-14)22-11-9-21(10-12-22)15-2-4-16(5-3-15)23(25)26/h1-6,13,20H,7-12,19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.141 kcal/mol

Physical Properties
Molecular Weight: 387.42 g/mol	logS: -4.22677	SlogP: 1.4834	Reactive groups: 0

Topological Properties
Globularity: 0.0482757	Sterimol/B1: 2.7014	Sterimol/B2: 3.78958	Sterimol/B3: 4.87466
Sterimol/B4: 6.33054	Sterimol/L: 20.6095

Surface and Volume Properties
Accessible surface: 650.635	Positive charged surface: 409.445	Negative charged surface: 241.19	Volume: 356.25
Hydrophobic surface: 383.146	Hydrophilic surface: 267.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00294810
ASINEX-ZINC03963719