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MMsINC code: MMs00764606

Type: Ionized
Formula: C₁₉H₂₆NO₂+

SMILES:

O(CC(O)C[NH2+]C(C)c1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H25NO2/c1-14-9-10-19(11-15(14)2)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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8143 kcal/mol

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

Topological Properties
Globularity: 0.0330141	Sterimol/B1: 3.25884	Sterimol/B2: 3.48663	Sterimol/B3: 3.79645
Sterimol/B4: 5.24598	Sterimol/L: 19.524

Surface and Volume Properties
Accessible surface: 613.588	Positive charged surface: 406.586	Negative charged surface: 207.002	Volume: 325.5
Hydrophobic surface: 544.036	Hydrophilic surface: 69.552

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:

MMs00764605
CHEMBRIDGE-ZINC04173888