MMsINC Database Search


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MMsINC code: MMs00135134

Type: Neutral
Formula: C₁₉H₂₈N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1C(C)C)cccc2)C1CCCCC1

InChI:

InChI=1/C19H28N2O2/c1-14(2)19-20-17-10-6-7-11-18(17)21(19)12-15(22)13-23-16-8-4-3-5-9-16/h6-7,10-11,14-16,22H,3-5,8-9,12-13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5976 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -3.50566	SlogP: 4.1363	Reactive groups: 0

Topological Properties
Globularity: 0.0548615	Sterimol/B1: 2.50113	Sterimol/B2: 2.53697	Sterimol/B3: 4.3568
Sterimol/B4: 9.24982	Sterimol/L: 16.7804

Surface and Volume Properties
Accessible surface: 606.128	Positive charged surface: 431.146	Negative charged surface: 174.982	Volume: 335.125
Hydrophobic surface: 527.491	Hydrophilic surface: 78.637

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.