MMsINC Database Search


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MMsINC code: MMs03161011

Type: Neutral
Formula: C₁₇H₂₆N₄O₃

SMILES:

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

InChI:

InChI=1/C17H26N4O3/c1-13(22)19-7-9-20(10-8-19)14-5-6-16(21(23)24)15(11-14)18-12-17(2,3)4/h5-6,11,18H,7-10,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.543 kcal/mol

Physical Properties
Molecular Weight: 334.42 g/mol	logS: -3.05428	SlogP: 2.7213	Reactive groups: 0

Topological Properties
Globularity: 0.0478217	Sterimol/B1: 3.29779	Sterimol/B2: 3.8441	Sterimol/B3: 3.96518
Sterimol/B4: 6.91472	Sterimol/L: 16.9695

Surface and Volume Properties
Accessible surface: 594.273	Positive charged surface: 383.011	Negative charged surface: 211.262	Volume: 329
Hydrophobic surface: 416.024	Hydrophilic surface: 178.249

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.