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MMsINC code: MMs02306000

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(C(=O)c1ccccc1)C(C(NCCC(C)C)C)C

InChI:

InChI=1/C16H25NO2/c1-12(2)10-11-17-13(3)14(4)19-16(18)15-8-6-5-7-9-15/h5-9,12-14,17H,10-11H2,1-4H3/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6112 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -3.74739	SlogP: 3.2561	Reactive groups: 0

Topological Properties
Globularity: 0.0410777	Sterimol/B1: 2.21795	Sterimol/B2: 3.38454	Sterimol/B3: 3.58245
Sterimol/B4: 5.86382	Sterimol/L: 18.2452

Surface and Volume Properties
Accessible surface: 561.555	Positive charged surface: 365.393	Negative charged surface: 196.162	Volume: 289.75
Hydrophobic surface: 445.856	Hydrophilic surface: 115.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02306001
NCID-ZINC01669894