MMsINC Database Search


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MMsINC code: MMs01100295

Type: Ionized
Formula: C₁₅H₁₉N₂O+

SMILES:

OC(C[NH2+]Cc1ccccc1)c1cc(N)ccc1

InChI:

InChI=1/C15H18N2O/c16-14-8-4-7-13(9-14)15(18)11-17-10-12-5-2-1-3-6-12/h1-9,15,17-18H,10-11,16H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8727 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -2.38723	SlogP: 1.4277	Reactive groups: 0

Topological Properties
Globularity: 0.0450705	Sterimol/B1: 2.78746	Sterimol/B2: 3.7277	Sterimol/B3: 3.96267
Sterimol/B4: 4.17251	Sterimol/L: 16.8024

Surface and Volume Properties
Accessible surface: 513.965	Positive charged surface: 344.302	Negative charged surface: 169.664	Volume: 260.625
Hydrophobic surface: 390.824	Hydrophilic surface: 123.141

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01100294
CHEMSTAR-ZINC04080994