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MMsINC code: MMs02337743

Type: Neutral
Formula: C₁₉H₃₁NO₂

SMILES:

O(C(=O)Cc1ccccc1)CCNC(CC(C)C)CC(C)C

InChI:

InChI=1/C19H31NO2/c1-15(2)12-18(13-16(3)4)20-10-11-22-19(21)14-17-8-6-5-7-9-17/h5-9,15-16,18,20H,10-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.956 kcal/mol

Physical Properties
Molecular Weight: 305.462 g/mol	logS: -4.71386	SlogP: 3.82267	Reactive groups: 1

Topological Properties
Globularity: 0.0712673	Sterimol/B1: 2.51993	Sterimol/B2: 2.93937	Sterimol/B3: 4.60798
Sterimol/B4: 7.64486	Sterimol/L: 18.7911

Surface and Volume Properties
Accessible surface: 637.9	Positive charged surface: 450.103	Negative charged surface: 187.797	Volume: 340.75
Hydrophobic surface: 519.352	Hydrophilic surface: 118.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02337744
NCID-ZINC01710533