MMsINC Database Search


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MMsINC code: MMs00623537

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O=C(CCNc1ccc(cc1)C(C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N2O3/c1-13(2)14-3-7-16(8-4-14)19-12-11-18(21)15-5-9-17(10-6-15)20(22)23/h3-10,13,19H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.67 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -5.4571	SlogP: 4.4031	Reactive groups: 0

Topological Properties
Globularity: 0.0190553	Sterimol/B1: 2.3742	Sterimol/B2: 3.39964	Sterimol/B3: 4.87503
Sterimol/B4: 5.05758	Sterimol/L: 20.0944

Surface and Volume Properties
Accessible surface: 592.66	Positive charged surface: 324.439	Negative charged surface: 268.221	Volume: 307.5
Hydrophobic surface: 420.494	Hydrophilic surface: 172.166

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.