MMsINC Database Search


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MMsINC code: MMs02212131

Type: Neutral
Formula: C₂₃H₃₀N₂O₃

SMILES:

O(C(=O)CCCCCC)c1ccc(N=[N+]([O-])c2ccc(cc2)CCCC)cc1

InChI:

InChI=1/C23H30N2O3/c1-3-5-7-8-10-23(26)28-22-17-13-20(14-18-22)24-25(27)21-15-11-19(12-16-21)9-6-4-2/h11-18H,3-10H2,1-2H3/b25-24-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.136 kcal/mol

Physical Properties
Molecular Weight: 382.504 g/mol	logS: -8.24672	SlogP: 6.83067	Reactive groups: 0

Topological Properties
Globularity: 0.0168919	Sterimol/B1: 2.5308	Sterimol/B2: 2.5322	Sterimol/B3: 4.42275
Sterimol/B4: 5.65278	Sterimol/L: 27.5037

Surface and Volume Properties
Accessible surface: 763.418	Positive charged surface: 499.563	Negative charged surface: 263.855	Volume: 398.25
Hydrophobic surface: 657.347	Hydrophilic surface: 106.071

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.