MMsINC Database Search


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MMsINC code: MMs03667487

Type: Ionized
Formula: C₁₆H₂₃N₂O₂+

SMILES:

O(NC1=CC([NH+](CC1C)C)C)C(=O)c1cc(ccc1)C

InChI:

InChI=1/C16H22N2O2/c1-11-6-5-7-14(8-11)16(19)20-17-15-9-13(3)18(4)10-12(15)2/h5-9,12-13,17H,10H2,1-4H3/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8335 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -2.94243	SlogP: 1.09322	Reactive groups: 0

Topological Properties
Globularity: 0.0346998	Sterimol/B1: 2.8625	Sterimol/B2: 3.52706	Sterimol/B3: 4.29715
Sterimol/B4: 5.206	Sterimol/L: 16.8672

Surface and Volume Properties
Accessible surface: 550.264	Positive charged surface: 378.374	Negative charged surface: 171.89	Volume: 290.5
Hydrophobic surface: 423.21	Hydrophilic surface: 127.054

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:

MMs03667486
PUBCHEM-ZINC06302307