MMsINC Database Search


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MMsINC code: MMs02345568

Type: Neutral
Formula: C₁₉H₂₅NO₃

SMILES:

O=C1N(C2C(CCCC2)C1(C)C)CC(OCc1ccccc1)=O

InChI:

InChI=1/C19H25NO3/c1-19(2)15-10-6-7-11-16(15)20(18(19)22)12-17(21)23-13-14-8-4-3-5-9-14/h3-5,8-9,15-16H,6-7,10-13H2,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6282 kcal/mol

Physical Properties
Molecular Weight: 315.413 g/mol	logS: -3.61319	SlogP: 3.4234	Reactive groups: 1

Topological Properties
Globularity: 0.0556693	Sterimol/B1: 2.0212	Sterimol/B2: 3.22268	Sterimol/B3: 4.84413
Sterimol/B4: 6.98694	Sterimol/L: 16.8423

Surface and Volume Properties
Accessible surface: 587.212	Positive charged surface: 385.9	Negative charged surface: 201.312	Volume: 320.375
Hydrophobic surface: 480.024	Hydrophilic surface: 107.188

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.