MMsINC Database Search


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MMsINC code: MMs00824805

Type: Neutral
Formula: C₂₃H₂₈N₄O₃

SMILES:

O=C(NC(C)(C)c1cc(ccc1)C(C)=C)N1CCN(CC1)c1ccc([N+](=O)[O-])cc
1

InChI:

InChI=1/C23H28N4O3/c1-17(2)18-6-5-7-19(16-18)23(3,4)24-22(28)26-14-12-25(13-15-26)20-8-10-21(11-9-20)27(29)30/h5-11,16H,1,12-15H2,2-4H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.043 kcal/mol

Physical Properties
Molecular Weight: 408.502 g/mol	logS: -6.00857	SlogP: 4.7063	Reactive groups: 0

Topological Properties
Globularity: 0.0752495	Sterimol/B1: 2.7626	Sterimol/B2: 3.02928	Sterimol/B3: 5.18431
Sterimol/B4: 8.24644	Sterimol/L: 18.59

Surface and Volume Properties
Accessible surface: 694.334	Positive charged surface: 409.567	Negative charged surface: 284.767	Volume: 401.125
Hydrophobic surface: 518.665	Hydrophilic surface: 175.669

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.