MMsINC Database Search


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MMsINC code: MMs02839219

Type: Ionized
Formula: C₁₇H₂₁N₂O₂+

SMILES:

O(C(CC[NH+](C)C)c1cccnc1)C(=O)c1ccccc1

InChI:

InChI=1/C17H20N2O2/c1-19(2)12-10-16(15-9-6-11-18-13-15)21-17(20)14-7-4-3-5-8-14/h3-9,11,13,16H,10,12H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9204 kcal/mol

Physical Properties
Molecular Weight: 285.367 g/mol	logS: -2.35164	SlogP: 1.6098	Reactive groups: 0

Topological Properties
Globularity: 0.144743	Sterimol/B1: 3.73788	Sterimol/B2: 3.97478	Sterimol/B3: 4.11798
Sterimol/B4: 8.25378	Sterimol/L: 14.1773

Surface and Volume Properties
Accessible surface: 562.155	Positive charged surface: 405.143	Negative charged surface: 157.012	Volume: 299.875
Hydrophobic surface: 462.163	Hydrophilic surface: 99.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02839218
PUBCHEM-ZINC01996120