MMsINC Database Search


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MMsINC code: MMs00181499

Type: Neutral
Formula: C₂₃H₂₂N₄O₄

SMILES:

O=C(N(C(C(=O)Nc1c(cccc1C)C)c1cc([N+](=O)[O-])ccc1)C)c1ncccc1

InChI:

InChI=1/C23H22N4O4/c1-15-8-6-9-16(2)20(15)25-22(28)21(17-10-7-11-18(14-17)27(30)31)26(3)23(29)19-12-4-5-13-24-19/h4-14,21H,1-3H3,(H,25,28)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.536 kcal/mol

Physical Properties
Molecular Weight: 418.453 g/mol	logS: -5.1953	SlogP: 4.15414	Reactive groups: 0

Topological Properties
Globularity: 0.18935	Sterimol/B1: 2.18829	Sterimol/B2: 5.13524	Sterimol/B3: 6.54068
Sterimol/B4: 7.66053	Sterimol/L: 15.779

Surface and Volume Properties
Accessible surface: 666.229	Positive charged surface: 356.973	Negative charged surface: 309.255	Volume: 389.5
Hydrophobic surface: 534.371	Hydrophilic surface: 131.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.