MMsINC Database Search


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MMsINC code: MMs01173356

Type: Neutral
Formula: C₂₄H₂₆N₄O₃

SMILES:

O=C(N1CCC(CC1)C)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1cc([N+](=O)[O-]
)ccc1

InChI:

InChI=1/C24H26N4O3/c1-16-9-11-26(12-10-16)24(29)23-15-22(19-8-7-17(2)18(3)13-19)25-27(23)20-5-4-6-21(14-20)28(30)31/h4-8,13-16H,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.509 kcal/mol

Physical Properties
Molecular Weight: 418.497 g/mol	logS: -7.13447	SlogP: 4.93644	Reactive groups: 0

Topological Properties
Globularity: 0.0909813	Sterimol/B1: 3.59082	Sterimol/B2: 3.77232	Sterimol/B3: 4.57999
Sterimol/B4: 10.8913	Sterimol/L: 16.2081

Surface and Volume Properties
Accessible surface: 708.225	Positive charged surface: 411.945	Negative charged surface: 296.281	Volume: 401.875
Hydrophobic surface: 570.086	Hydrophilic surface: 138.139

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.