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MMsINC code: MMs01625473

Type: Ionized
Formula: C₁₉H₂₆NO₂+

SMILES:

O(CC(O)C[NH2+]C(C)c1ccccc1)c1cc(cc(c1)C)C

InChI:

InChI=1/C19H25NO2/c1-14-9-15(2)11-19(10-14)22-13-18(21)12-20-16(3)17-7-5-4-6-8-17/h4-11,16,18,20-21H,12-13H2,1-3H3/p+1/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4261 kcal/mol

Physical Properties
Molecular Weight: 300.422 g/mol	logS: -4.01822	SlogP: 2.46324	Reactive groups: 0

Topological Properties
Globularity: 0.0488381	Sterimol/B1: 2.20379	Sterimol/B2: 3.28319	Sterimol/B3: 4.38238
Sterimol/B4: 6.87702	Sterimol/L: 18.2825

Surface and Volume Properties
Accessible surface: 623.599	Positive charged surface: 417.938	Negative charged surface: 205.66	Volume: 328
Hydrophobic surface: 553.314	Hydrophilic surface: 70.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01625472
ENAMINE-ZINC05578630