MMsINC Database Search


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MMsINC code: MMs01236376

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)C(C[N+](=O)[O-])c1c2c([nH]c1-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C24H22N2O3/c1-16-7-9-18(10-8-16)24-23(20-5-3-4-6-22(20)25-24)21(15-26(27)28)17-11-13-19(29-2)14-12-17/h3-14,21,25H,15H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.408 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -7.03246	SlogP: 5.56052	Reactive groups: 1

Topological Properties
Globularity: 0.218953	Sterimol/B1: 3.57283	Sterimol/B2: 3.5866	Sterimol/B3: 6.62783
Sterimol/B4: 8.69953	Sterimol/L: 15.6035

Surface and Volume Properties
Accessible surface: 641.251	Positive charged surface: 368.069	Negative charged surface: 269.746	Volume: 372.875
Hydrophobic surface: 537.216	Hydrophilic surface: 104.035

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

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Ions/Tautomers related molecules: no related molecules available.