MMsINC Database Search


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MMsINC code: MMs01919581

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

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

InChI:

InChI=1/C19H26N2O2/c1-6-7-17(22)21(19(3,4)5)12-15-11-14-9-8-13(2)10-16(14)20-18(15)23/h8-11H,6-7,12H2,1-5H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.21 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -4.47126	SlogP: 3.75772	Reactive groups: 0

Topological Properties
Globularity: 0.10314	Sterimol/B1: 2.36406	Sterimol/B2: 2.76271	Sterimol/B3: 5.32625
Sterimol/B4: 7.35788	Sterimol/L: 16.0315

Surface and Volume Properties
Accessible surface: 558.625	Positive charged surface: 373.75	Negative charged surface: 184.875	Volume: 322.875
Hydrophobic surface: 416.674	Hydrophilic surface: 141.951

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.