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MMsINC code: MMs03273537

Type: Neutral
Formula: C₂₁H₃₂N₄O₄

SMILES:

O=C(N(CC(=O)NC1CCCCC1)CCN(CC)CC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H32N4O4/c1-3-23(4-2)14-15-24(16-20(26)22-18-8-6-5-7-9-18)21(27)17-10-12-19(13-11-17)25(28)29/h10-13,18H,3-9,14-16H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.081 kcal/mol

Physical Properties
Molecular Weight: 404.511 g/mol	logS: -4.41127	SlogP: 2.8277	Reactive groups: 0

Topological Properties
Globularity: 0.0603313	Sterimol/B1: 1.969	Sterimol/B2: 3.90788	Sterimol/B3: 4.99715
Sterimol/B4: 10.1924	Sterimol/L: 17.3644

Surface and Volume Properties
Accessible surface: 690.817	Positive charged surface: 449.246	Negative charged surface: 241.571	Volume: 396.75
Hydrophobic surface: 500.702	Hydrophilic surface: 190.115

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03273538
PUBCHEM-ZINC05453244