MMsINC Database Search


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MMsINC code: MMs01674605

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O=C(\C=C\c1ccc(N(CC)CC)cc1)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C20H22N2O3/c1-4-21(5-2)18-11-7-16(8-12-18)9-13-20(23)17-10-6-15(3)19(14-17)22(24)25/h6-14H,4-5H2,1-3H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.727 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -5.49604	SlogP: 4.64552	Reactive groups: 1

Topological Properties
Globularity: 0.0194671	Sterimol/B1: 2.07646	Sterimol/B2: 2.55102	Sterimol/B3: 4.44742
Sterimol/B4: 7.15288	Sterimol/L: 19.1374

Surface and Volume Properties
Accessible surface: 618.892	Positive charged surface: 333.699	Negative charged surface: 285.193	Volume: 335.5
Hydrophobic surface: 453.82	Hydrophilic surface: 165.072

Pharmacophoric Properties
Hydrogen bond donors: 0	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.