MMsINC Database Search


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MMsINC code: MMs01236377

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.143 kcal/mol

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

Topological Properties
Globularity: 0.190613	Sterimol/B1: 3.30067	Sterimol/B2: 3.92042	Sterimol/B3: 6.60476
Sterimol/B4: 8.56445	Sterimol/L: 15.2632

Surface and Volume Properties
Accessible surface: 632.092	Positive charged surface: 367.018	Negative charged surface: 264.794	Volume: 375.125
Hydrophobic surface: 536.115	Hydrophilic surface: 95.977

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.