MMsINC Database Search


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MMsINC code: MMs02711921

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)N1CCCc2cc(ccc12)C)C

InChI:

InChI=1/C19H20N2O3/c1-13-9-10-17-14(12-13)6-5-11-21(17)19(23)20-16-8-4-3-7-15(16)18(22)24-2/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8332 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.38735	SlogP: 3.76629	Reactive groups: 0

Topological Properties
Globularity: 0.0625422	Sterimol/B1: 2.70732	Sterimol/B2: 4.43176	Sterimol/B3: 4.81626
Sterimol/B4: 6.17281	Sterimol/L: 16.0832

Surface and Volume Properties
Accessible surface: 577.21	Positive charged surface: 401.02	Negative charged surface: 176.19	Volume: 314.125
Hydrophobic surface: 529.851	Hydrophilic surface: 47.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.