MMsINC Database Search


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MMsINC code: MMs00261078

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)C(N)Cc1ccc(OC)cc1

InChI:

InChI=1/C16H19NO2/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15(19-2)10-6-13/h3-10,16H,11,17H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4996 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -2.97993	SlogP: 3.04177	Reactive groups: 0

Topological Properties
Globularity: 0.0313311	Sterimol/B1: 2.5427	Sterimol/B2: 2.97788	Sterimol/B3: 3.47306
Sterimol/B4: 4.79798	Sterimol/L: 18.3091

Surface and Volume Properties
Accessible surface: 520.87	Positive charged surface: 371.192	Negative charged surface: 149.678	Volume: 265.625
Hydrophobic surface: 457.61	Hydrophilic surface: 63.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00261079
ASINEX-ZINC02041915