MMsINC Database Search


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MMsINC code: MMs00281294

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O=C1CC(Cc2nc3c(cccc3)c(NCCCC)c12)(C)C

InChI:

InChI=1/C19H24N2O/c1-4-5-10-20-18-13-8-6-7-9-14(13)21-15-11-19(2,3)12-16(22)17(15)18/h6-9H,4-5,10-12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.463 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -4.56991	SlogP: 4.60187	Reactive groups: 0

Topological Properties
Globularity: 0.084366	Sterimol/B1: 2.35121	Sterimol/B2: 3.4216	Sterimol/B3: 3.80439
Sterimol/B4: 9.88451	Sterimol/L: 14.2641

Surface and Volume Properties
Accessible surface: 548.197	Positive charged surface: 371.816	Negative charged surface: 172.228	Volume: 309.625
Hydrophobic surface: 436.206	Hydrophilic surface: 111.991

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.