MMsINC Database Search


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MMsINC code: MMs00723939

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O=C(NCCCc1ccccc1)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N2O3/c1-14(16-9-11-17(12-10-16)20(22)23)18(21)19-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1158 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.61562	SlogP: 3.44727	Reactive groups: 0

Topological Properties
Globularity: 0.0560314	Sterimol/B1: 2.28309	Sterimol/B2: 2.40024	Sterimol/B3: 4.86585
Sterimol/B4: 5.68621	Sterimol/L: 20.0259

Surface and Volume Properties
Accessible surface: 592.441	Positive charged surface: 327.203	Negative charged surface: 265.238	Volume: 306.75
Hydrophobic surface: 456.356	Hydrophilic surface: 136.085

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.