MMsINC Database Search


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MMsINC code: MMs00684804

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O(C)c1cc(C(=O)N2CCC(CC2)Cc2ccccc2)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C21H24N2O5/c1-27-19-13-17(18(23(25)26)14-20(19)28-2)21(24)22-10-8-16(9-11-22)12-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.83 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -5.08754	SlogP: 3.70687	Reactive groups: 0

Topological Properties
Globularity: 0.171242	Sterimol/B1: 2.07954	Sterimol/B2: 3.22253	Sterimol/B3: 7.225
Sterimol/B4: 7.46443	Sterimol/L: 16.4036

Surface and Volume Properties
Accessible surface: 640.889	Positive charged surface: 431.049	Negative charged surface: 209.84	Volume: 361.75
Hydrophobic surface: 535.876	Hydrophilic surface: 105.013

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.