MMsINC Database Search


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MMsINC code: MMs00782999

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O=C(Nc1ccccc1N1CCN(CC1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N4O3/c1-20-10-12-21(13-11-20)17-5-3-2-4-16(17)19-18(23)14-6-8-15(9-7-14)22(24)25/h2-9H,10-13H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.482 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -4.11924	SlogP: 2.5989	Reactive groups: 0

Topological Properties
Globularity: 0.0722648	Sterimol/B1: 1.98609	Sterimol/B2: 3.47584	Sterimol/B3: 3.84495
Sterimol/B4: 10.5319	Sterimol/L: 14.9781

Surface and Volume Properties
Accessible surface: 581.683	Positive charged surface: 362.692	Negative charged surface: 218.99	Volume: 318.25
Hydrophobic surface: 456.472	Hydrophilic surface: 125.211

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

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Ions/Tautomers related molecules

MMs00783000
CHEMBRIDGE-ZINC04748772