MMsINC Database Search


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MMsINC code: MMs02337775

Type: Neutral
Formula: C₁₉H₂₉NO₂

SMILES:

O(C(=O)c1ccc(N)cc1)CC(CC)(CC)C1CCCCC1

InChI:

InChI=1/C19H29NO2/c1-3-19(4-2,16-8-6-5-7-9-16)14-22-18(21)15-10-12-17(20)13-11-15/h10-13,16H,3-9,14,20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.801 kcal/mol

Physical Properties
Molecular Weight: 303.446 g/mol	logS: -5.92451	SlogP: 4.8123	Reactive groups: 0

Topological Properties
Globularity: 0.10342	Sterimol/B1: 1.969	Sterimol/B2: 2.49425	Sterimol/B3: 6.19144
Sterimol/B4: 6.32897	Sterimol/L: 17.2371

Surface and Volume Properties
Accessible surface: 562.107	Positive charged surface: 378.213	Negative charged surface: 183.894	Volume: 321.625
Hydrophobic surface: 431.401	Hydrophilic surface: 130.706

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