MMsINC Database Search


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MMsINC code: MMs00291479

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O=C1c2c(cccc2NC2CCCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H19NO2/c22-19-14-9-4-5-10-15(14)20(23)18-16(19)11-6-12-17(18)21-13-7-2-1-3-8-13/h4-6,9-13,21H,1-3,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8244 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -5.1526	SlogP: 4.2066	Reactive groups: 0

Topological Properties
Globularity: 0.0453495	Sterimol/B1: 3.44344	Sterimol/B2: 3.57759	Sterimol/B3: 3.72505
Sterimol/B4: 6.9636	Sterimol/L: 16.2497

Surface and Volume Properties
Accessible surface: 533.897	Positive charged surface: 337.185	Negative charged surface: 196.712	Volume: 299.25
Hydrophobic surface: 471.718	Hydrophilic surface: 62.179

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.