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MMsINC code: MMs01697592

Type: Neutral
Formula: C₁₅H₂₂N₄O₄

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)CN(CC(=O)NC(C)C)CC

InChI:

InChI=1/C15H22N4O4/c1-4-18(9-14(20)16-11(2)3)10-15(21)17-12-6-5-7-13(8-12)19(22)23/h5-8,11H,4,9-10H2,1-3H3,(H,16,20)(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.667 kcal/mol

Physical Properties
Molecular Weight: 322.365 g/mol	logS: -3.42929	SlogP: 1.3798	Reactive groups: 0

Topological Properties
Globularity: 0.0936386	Sterimol/B1: 2.43022	Sterimol/B2: 4.18886	Sterimol/B3: 4.81066
Sterimol/B4: 8.47417	Sterimol/L: 16.9277

Surface and Volume Properties
Accessible surface: 597.984	Positive charged surface: 369.504	Negative charged surface: 228.48	Volume: 306.375
Hydrophobic surface: 382.388	Hydrophilic surface: 215.596

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01697593
ENAMINE-ZINC06787720