MMsINC Database Search


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MMsINC code: MMs00307739

Type: Ionized
Formula: C₁₄H₁₇N₂O₂+

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)C[NH2+]CC=C

InChI:

InChI=1/C14H16N2O2/c1-3-6-15-9-11-7-10-4-5-12(18-2)8-13(10)16-14(11)17/h3-5,7-8,15H,1,6,9H2,2H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4687 kcal/mol

Physical Properties
Molecular Weight: 245.302 g/mol	logS: -2.51394	SlogP: 0.7801	Reactive groups: 0

Topological Properties
Globularity: 0.0236809	Sterimol/B1: 3.02379	Sterimol/B2: 3.38035	Sterimol/B3: 3.38441
Sterimol/B4: 4.52059	Sterimol/L: 17.3327

Surface and Volume Properties
Accessible surface: 494.47	Positive charged surface: 348.362	Negative charged surface: 146.108	Volume: 248.875
Hydrophobic surface: 351.074	Hydrophilic surface: 143.396

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:

MMs00307738
ASINEX-ZINC04130512