MMsINC Database Search


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MMsINC code: MMs02913972

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

o1nc(CC)c(C(=O)NC(CC)c2ccc(cc2)C(C)C)c1C

InChI:

InChI=1/C19H26N2O2/c1-6-16(15-10-8-14(9-11-15)12(3)4)20-19(22)18-13(5)23-21-17(18)7-2/h8-12,16H,6-7H2,1-5H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4302 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -4.80715	SlogP: 4.64539	Reactive groups: 0

Topological Properties
Globularity: 0.168008	Sterimol/B1: 2.21763	Sterimol/B2: 4.56649	Sterimol/B3: 6.57055
Sterimol/B4: 6.87553	Sterimol/L: 15.3649

Surface and Volume Properties
Accessible surface: 595.65	Positive charged surface: 373.997	Negative charged surface: 221.653	Volume: 333.375
Hydrophobic surface: 474.79	Hydrophilic surface: 120.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.