MMsINC Database Search


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MMsINC code: MMs00775524

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O=C(Nc1cc(ccc1)C)c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1

InChI:

InChI=1/C20H23N3O3/c1-15-7-6-8-17(13-15)21-20(24)16-9-10-18(19(14-16)23(25)26)22-11-4-2-3-5-12-22/h6-10,13-14H,2-5,11-12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.256 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -5.50235	SlogP: 4.53592	Reactive groups: 0

Topological Properties
Globularity: 0.0440857	Sterimol/B1: 2.13827	Sterimol/B2: 3.44205	Sterimol/B3: 4.62948
Sterimol/B4: 7.19817	Sterimol/L: 18.6956

Surface and Volume Properties
Accessible surface: 598.5	Positive charged surface: 368.465	Negative charged surface: 230.035	Volume: 340.25
Hydrophobic surface: 493.133	Hydrophilic surface: 105.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.