MMsINC Database Search


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MMsINC code: MMs02109190

Type: Ionized
Formula: C₁₆H₂₃N₂O₃+

SMILES:

O1CC[NH+](CC1)CC(O)COc1c2cc([nH]c2ccc1)C

InChI:

InChI=1/C16H22N2O3/c1-12-9-14-15(17-12)3-2-4-16(14)21-11-13(19)10-18-5-7-20-8-6-18/h2-4,9,13,17,19H,5-8,10-11H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6376 kcal/mol

Physical Properties
Molecular Weight: 291.371 g/mol	logS: -2.00099	SlogP: 0.13112	Reactive groups: 0

Topological Properties
Globularity: 0.0322266	Sterimol/B1: 2.33238	Sterimol/B2: 3.1843	Sterimol/B3: 3.54759
Sterimol/B4: 8.30268	Sterimol/L: 16.3424

Surface and Volume Properties
Accessible surface: 567.352	Positive charged surface: 424.861	Negative charged surface: 136.806	Volume: 292
Hydrophobic surface: 474.965	Hydrophilic surface: 92.387

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02109189
KEYORGANICS-ZINC01405759