MMsINC Database Search


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MMsINC code: MMs00873056

Type: Neutral
Formula: C₁₉H₂₆N₂O₃

SMILES:

OC=1c2c(NC(=O)C=1CC(=O)N(CCCC)CCCC)cccc2

InChI:

InChI=1/C19H26N2O3/c1-3-5-11-21(12-6-4-2)17(22)13-15-18(23)14-9-7-8-10-16(14)20-19(15)24/h7-10H,3-6,11-13H2,1-2H3,(H2,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9589 kcal/mol

Physical Properties
Molecular Weight: 330.428 g/mol	logS: -3.93576	SlogP: 3.7267	Reactive groups: 0

Topological Properties
Globularity: 0.0925004	Sterimol/B1: 2.22651	Sterimol/B2: 3.64028	Sterimol/B3: 3.69516
Sterimol/B4: 11.2316	Sterimol/L: 15.289

Surface and Volume Properties
Accessible surface: 625.217	Positive charged surface: 425.496	Negative charged surface: 199.721	Volume: 338
Hydrophobic surface: 468.181	Hydrophilic surface: 157.036

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.