MMsINC Database Search


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MMsINC code: MMs00175965

Type: Neutral
Formula: C₁₆H₂₀N₄O₃

SMILES:

O=C(Nc1ccc(cc1)C(CC)C)c1n(ncc1[N+](=O)[O-])CC

InChI:

InChI=1/C16H20N4O3/c1-4-11(3)12-6-8-13(9-7-12)18-16(21)15-14(20(22)23)10-17-19(15)5-2/h6-11H,4-5H2,1-3H3,(H,18,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5353 kcal/mol

Physical Properties
Molecular Weight: 316.361 g/mol	logS: -4.97486	SlogP: 3.8434	Reactive groups: 0

Topological Properties
Globularity: 0.0488828	Sterimol/B1: 2.28557	Sterimol/B2: 4.44863	Sterimol/B3: 5.09012
Sterimol/B4: 5.62945	Sterimol/L: 16.3094

Surface and Volume Properties
Accessible surface: 555.923	Positive charged surface: 339.225	Negative charged surface: 216.698	Volume: 300.875
Hydrophobic surface: 382.585	Hydrophilic surface: 173.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.