MMsINC Database Search


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MMsINC code: MMs01824874

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(n1c2c(cc([N+](=O)[O-])cc2)c2c1cccc2)C)CCCC

InChI:

InChI=1/C18H20N2O3/c1-3-4-11-23-13(2)19-17-8-6-5-7-15(17)16-12-14(20(21)22)9-10-18(16)19/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2559 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -5.60048	SlogP: 5.1334	Reactive groups: 0

Topological Properties
Globularity: 0.104709	Sterimol/B1: 2.48511	Sterimol/B2: 4.8289	Sterimol/B3: 5.90643
Sterimol/B4: 6.70844	Sterimol/L: 16.8968

Surface and Volume Properties
Accessible surface: 567.684	Positive charged surface: 312.246	Negative charged surface: 244.616	Volume: 306
Hydrophobic surface: 441.241	Hydrophilic surface: 126.443

Pharmacophoric Properties
Hydrogen bond donors: 0	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.