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MMsINC code: MMs00752411

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C20H24N2O4/c1-26-19-13-17(12-18(20(19)23)22(24)25)14-21-9-7-16(8-10-21)11-15-5-3-2-4-6-15/h2-6,12-13,16,23H,7-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.57 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.50652	SlogP: 4.03007	Reactive groups: 0

Topological Properties
Globularity: 0.119862	Sterimol/B1: 2.42409	Sterimol/B2: 2.5521	Sterimol/B3: 5.99515
Sterimol/B4: 8.31609	Sterimol/L: 16.2679

Surface and Volume Properties
Accessible surface: 620.805	Positive charged surface: 407.775	Negative charged surface: 213.031	Volume: 343.25
Hydrophobic surface: 487.41	Hydrophilic surface: 133.395

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00752412
CHEMBRIDGE-ZINC03109311