MMsINC Database Search


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MMsINC code: MMs00546193

Type: Neutral
Formula: C₁₇H₂₄N₄O₃

SMILES:

O=C(N1CCN(CC1)c1cc(NC2CC2)c([N+](=O)[O-])cc1)C(C)C

InChI:

InChI=1/C17H24N4O3/c1-12(2)17(22)20-9-7-19(8-10-20)14-5-6-16(21(23)24)15(11-14)18-13-3-4-13/h5-6,11-13,18H,3-4,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.586 kcal/mol

Physical Properties
Molecular Weight: 332.404 g/mol	logS: -3.07768	SlogP: 2.4737	Reactive groups: 0

Topological Properties
Globularity: 0.0733446	Sterimol/B1: 2.04625	Sterimol/B2: 4.544	Sterimol/B3: 5.8757
Sterimol/B4: 6.11007	Sterimol/L: 15.9106

Surface and Volume Properties
Accessible surface: 592.118	Positive charged surface: 373.854	Negative charged surface: 218.263	Volume: 320.75
Hydrophobic surface: 389.971	Hydrophilic surface: 202.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.