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MMsINC code: MMs01399491

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(CC(O)CN(Cc1ccccc1)CCC)c1ccccc1

InChI:

InChI=1/C19H25NO2/c1-2-13-20(14-17-9-5-3-6-10-17)15-18(21)16-22-19-11-7-4-8-12-19/h3-12,18,21H,2,13-16H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2974 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -3.42749	SlogP: 3.6049	Reactive groups: 0

Topological Properties
Globularity: 0.0520246	Sterimol/B1: 2.17755	Sterimol/B2: 2.62023	Sterimol/B3: 4.2933
Sterimol/B4: 8.69308	Sterimol/L: 17.809

Surface and Volume Properties
Accessible surface: 600.982	Positive charged surface: 387.148	Negative charged surface: 213.835	Volume: 320.625
Hydrophobic surface: 530.527	Hydrophilic surface: 70.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01399492
ENAMINE-ZINC03367460