MMsINC Database Search


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MMsINC code: MMs02202568

Type: Ionized
Formula: C₁₄H₂₀IN₂O₂+

SMILES:

Ic1cc(ccc1)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C14H19IN2O2/c15-13-4-1-3-12(11-13)14(18)16-5-2-6-17-7-9-19-10-8-17/h1,3-4,11H,2,5-10H2,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9575 kcal/mol

Physical Properties
Molecular Weight: 375.23 g/mol	logS: -2.88928	SlogP: 0.3262	Reactive groups: 0

Topological Properties
Globularity: 0.0819038	Sterimol/B1: 2.91164	Sterimol/B2: 3.72925	Sterimol/B3: 4.8784
Sterimol/B4: 6.68207	Sterimol/L: 16.7092

Surface and Volume Properties
Accessible surface: 563.712	Positive charged surface: 363.875	Negative charged surface: 199.837	Volume: 289.75
Hydrophobic surface: 477.34	Hydrophilic surface: 86.372

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02202567
NANOSIN-ZINC03087768