MMsINC Database Search


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MMsINC code: MMs01643623

Type: Neutral
Formula: C₂₃H₂₈N₄O₄

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1

InChI:

InChI=1/C23H28N4O4/c1-31-20-8-5-18(6-9-20)24-13-15-26(16-14-24)23(28)21-17-19(27(29)30)7-10-22(21)25-11-3-2-4-12-25/h5-10,17H,2-4,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=235.561 kcal/mol

Physical Properties
Molecular Weight: 424.501 g/mol	logS: -4.81778	SlogP: 3.5561	Reactive groups: 0

Topological Properties
Globularity: 0.155088	Sterimol/B1: 1.969	Sterimol/B2: 5.14067	Sterimol/B3: 7.06046
Sterimol/B4: 8.24967	Sterimol/L: 16.954

Surface and Volume Properties
Accessible surface: 684.397	Positive charged surface: 461.027	Negative charged surface: 223.369	Volume: 404.25
Hydrophobic surface: 552.476	Hydrophilic surface: 131.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.