MMsINC Database Search


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MMsINC code: MMs02238383

Type: Ionized
Formula: C₁₉H₂₂NO₂+

SMILES:

o1c2cc(ccc2c2c1cccc2)C(O)CC1[NH2+]CCCC1

InChI:

InChI=1/C19H21NO2/c21-17(12-14-5-3-4-10-20-14)13-8-9-16-15-6-1-2-7-18(15)22-19(16)11-13/h1-2,6-9,11,14,17,20-21H,3-5,10,12H2/p+1/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1907 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -5.14638	SlogP: 3.2209	Reactive groups: 0

Topological Properties
Globularity: 0.100792	Sterimol/B1: 2.40492	Sterimol/B2: 4.0493	Sterimol/B3: 4.08914
Sterimol/B4: 5.99241	Sterimol/L: 16.5381

Surface and Volume Properties
Accessible surface: 550.794	Positive charged surface: 382.908	Negative charged surface: 156.39	Volume: 301.5
Hydrophobic surface: 482.57	Hydrophilic surface: 68.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02238382
NCID-ZINC01580918