MMsINC Database Search


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MMsINC code: MMs01899635

Type: Neutral
Formula: C₂₀H₃₀N₂O₂

SMILES:

Oc1c(cccc1C)C(=O)NN=C1CCCCCCCCCCC1

InChI:

InChI=1/C20H30N2O2/c1-16-12-11-15-18(19(16)23)20(24)22-21-17-13-9-7-5-3-2-4-6-8-10-14-17/h11-12,15,23H,2-10,13-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.432 kcal/mol

Physical Properties
Molecular Weight: 330.472 g/mol	logS: -5.79033	SlogP: 5.09112	Reactive groups: 0

Topological Properties
Globularity: 0.123356	Sterimol/B1: 2.9385	Sterimol/B2: 4.51542	Sterimol/B3: 5.44423
Sterimol/B4: 5.82986	Sterimol/L: 16.1877

Surface and Volume Properties
Accessible surface: 595.062	Positive charged surface: 408.214	Negative charged surface: 186.848	Volume: 349
Hydrophobic surface: 514.604	Hydrophilic surface: 80.458

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.