MMsINC Database Search


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MMsINC code: MMs03546211

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

OC1CCC(CC1)C(=O)N1CC(=O)N2C(c3c(CC2)cccc3)C1

InChI:

InChI=1/C19H24N2O3/c22-15-7-5-14(6-8-15)19(24)20-11-17-16-4-2-1-3-13(16)9-10-21(17)18(23)12-20/h1-4,14-15,17,22H,5-12H2/t14-,15+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.458 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -2.33417	SlogP: 1.60117	Reactive groups: 0

Topological Properties
Globularity: 0.156097	Sterimol/B1: 2.52745	Sterimol/B2: 3.76836	Sterimol/B3: 3.81419
Sterimol/B4: 8.85689	Sterimol/L: 13.4778

Surface and Volume Properties
Accessible surface: 534.962	Positive charged surface: 378.296	Negative charged surface: 156.666	Volume: 316.625
Hydrophobic surface: 420.612	Hydrophilic surface: 114.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.