MMsINC Database Search


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MMsINC code: MMs02875569

Type: Ionized
Formula: C₁₆H₁₇N₂O₂+

SMILES:

O(N=C=O)Cc1ccc(cc1)-c1ccccc1CC[NH3+]

InChI:

InChI=1/C16H16N2O2/c17-10-9-14-3-1-2-4-16(14)15-7-5-13(6-8-15)11-20-18-12-19/h1-8H,9-11,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8999 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -3.52039	SlogP: 2.17177	Reactive groups: 1

Topological Properties
Globularity: 0.0849904	Sterimol/B1: 3.33781	Sterimol/B2: 3.57123	Sterimol/B3: 3.72262
Sterimol/B4: 7.61866	Sterimol/L: 16.1866

Surface and Volume Properties
Accessible surface: 538.093	Positive charged surface: 363.123	Negative charged surface: 174.12	Volume: 272.875
Hydrophobic surface: 336.286	Hydrophilic surface: 201.807

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02875568
PUBCHEM-ZINC02136666