MMsINC Database Search


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MMsINC code: MMs02548296

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

O(C)c1ccc(cc1)C([NH2+]Cc1ccccc1)C

InChI:

InChI=1/C16H19NO/c1-13(15-8-10-16(18-2)11-9-15)17-12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5981 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -3.24648	SlogP: 2.8817	Reactive groups: 0

Topological Properties
Globularity: 0.12314	Sterimol/B1: 2.13425	Sterimol/B2: 3.0638	Sterimol/B3: 4.6874
Sterimol/B4: 7.00682	Sterimol/L: 15.5469

Surface and Volume Properties
Accessible surface: 519.649	Positive charged surface: 351.049	Negative charged surface: 168.6	Volume: 268.75
Hydrophobic surface: 474.592	Hydrophilic surface: 45.057

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02548295
OAKWOOD-ZINC04240727