MMsINC Database Search


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MMsINC code: MMs00085456

Type: Neutral
Formula: C₁₉H₂₈N₂O₃

SMILES:

O(C(=O)C1CCCN(C1)CCC(=O)Nc1cc(cc(c1)C)C)CC

InChI:

InChI=1/C19H28N2O3/c1-4-24-19(23)16-6-5-8-21(13-16)9-7-18(22)20-17-11-14(2)10-15(3)12-17/h10-12,16H,4-9,13H2,1-3H3,(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2816 kcal/mol

Physical Properties
Molecular Weight: 332.444 g/mol	logS: -3.35886	SlogP: 2.90714	Reactive groups: 0

Topological Properties
Globularity: 0.0417049	Sterimol/B1: 3.01108	Sterimol/B2: 4.46215	Sterimol/B3: 4.70473
Sterimol/B4: 4.9272	Sterimol/L: 21.4612

Surface and Volume Properties
Accessible surface: 661.193	Positive charged surface: 483.509	Negative charged surface: 177.683	Volume: 341.875
Hydrophobic surface: 562.162	Hydrophilic surface: 99.031

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

MMs00085457
ASINEX-ZINC00178151