MMsINC Database Search


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MMsINC code: MMs02493910

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(C(=O)c1c2c(nc3c1c(ccc3C)C)c(ccc2C)C)C

InChI:

InChI=1/C19H19NO2/c1-10-6-8-12(3)17-14(10)16(19(21)22-5)15-11(2)7-9-13(4)18(15)20-17/h6-9H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.985 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -5.47061	SlogP: 4.40828	Reactive groups: 0

Topological Properties
Globularity: 0.0421392	Sterimol/B1: 2.84126	Sterimol/B2: 3.40226	Sterimol/B3: 3.49317
Sterimol/B4: 8.57348	Sterimol/L: 12.0226

Surface and Volume Properties
Accessible surface: 504.872	Positive charged surface: 320.052	Negative charged surface: 173.972	Volume: 293.5
Hydrophobic surface: 465.637	Hydrophilic surface: 39.235

Pharmacophoric Properties
Hydrogen bond donors: 0	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.