MMsINC Database Search


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MMsINC code: MMs01924612

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)C(C)(C)C)CCC)C

InChI:

InChI=1/C19H26N2O2/c1-6-9-21(18(23)19(3,4)5)12-15-11-14-8-7-13(2)10-16(14)20-17(15)22/h7-8,10-11H,6,9,12H2,1-5H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.03 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -3.90693	SlogP: 3.61522	Reactive groups: 0

Topological Properties
Globularity: 0.0923142	Sterimol/B1: 2.27865	Sterimol/B2: 3.52462	Sterimol/B3: 4.54122
Sterimol/B4: 7.91497	Sterimol/L: 15.5115

Surface and Volume Properties
Accessible surface: 572.966	Positive charged surface: 377.521	Negative charged surface: 195.445	Volume: 326
Hydrophobic surface: 427.338	Hydrophilic surface: 145.628

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.