MMsINC Database Search


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MMsINC code: MMs02345565

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7273 kcal/mol

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

Topological Properties
Globularity: 0.0601657	Sterimol/B1: 2.19158	Sterimol/B2: 2.5152	Sterimol/B3: 4.69799
Sterimol/B4: 7.62267	Sterimol/L: 16.642

Surface and Volume Properties
Accessible surface: 586.161	Positive charged surface: 389.523	Negative charged surface: 196.638	Volume: 320.75
Hydrophobic surface: 485.506	Hydrophilic surface: 100.655

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.