MMsINC Database Search


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MMsINC code: MMs00775851

Type: Ionized
Formula: C₂₀H₂₆N₅O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H25N5O2/c26-25(27)19-7-6-18(22-10-8-21-9-11-22)16-20(19)24-14-12-23(13-15-24)17-4-2-1-3-5-17/h1-7,16,21H,8-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.977 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -3.79191	SlogP: 1.3048	Reactive groups: 0

Topological Properties
Globularity: 0.0473614	Sterimol/B1: 3.13473	Sterimol/B2: 3.21157	Sterimol/B3: 4.00413
Sterimol/B4: 8.2452	Sterimol/L: 17.8902

Surface and Volume Properties
Accessible surface: 632.3	Positive charged surface: 451.486	Negative charged surface: 180.814	Volume: 364.375
Hydrophobic surface: 482.289	Hydrophilic surface: 150.011

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00775850
CHEMBRIDGE-ZINC04674095