MMsINC Database Search


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MMsINC code: MMs02875062

Type: Ionized
Formula: C₁₆H₁₇N₂O₂+

SMILES:

O(N=C=O)Cc1ccccc1-c1ccccc1CC[NH3+]

InChI:

InChI=1/C16H16N2O2/c17-10-9-13-5-1-3-7-15(13)16-8-4-2-6-14(16)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)=61.8204 kcal/mol

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

Topological Properties
Globularity: 0.589638	Sterimol/B1: 2.95906	Sterimol/B2: 3.54218	Sterimol/B3: 7.00642
Sterimol/B4: 7.14996	Sterimol/L: 11.9946

Surface and Volume Properties
Accessible surface: 499.207	Positive charged surface: 327.753	Negative charged surface: 170.889	Volume: 275.5
Hydrophobic surface: 326.976	Hydrophilic surface: 172.231

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

search links for this molecule:

Parent related molecule:

MMs02875061
PUBCHEM-ZINC02135815