MMsINC Database Search


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MMsINC code: MMs00129792

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)CC)C1CCCC1)cc(cc2)CC

InChI:

InChI=1/C20H26N2O2/c1-3-14-9-10-18-15(11-14)12-16(20(24)21-18)13-22(19(23)4-2)17-7-5-6-8-17/h9-12,17H,3-8,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3816 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -4.44555	SlogP: 3.76567	Reactive groups: 0

Topological Properties
Globularity: 0.142354	Sterimol/B1: 2.90436	Sterimol/B2: 4.18737	Sterimol/B3: 5.47565
Sterimol/B4: 6.73216	Sterimol/L: 13.398

Surface and Volume Properties
Accessible surface: 566.297	Positive charged surface: 391.614	Negative charged surface: 174.683	Volume: 333.625
Hydrophobic surface: 446.974	Hydrophilic surface: 119.323

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.