MMsINC Database Search


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MMsINC code: MMs00826388

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(Cc1ccccc1)c1ccc(OCCNC)cc1

InChI:

InChI=1/C16H19NO2/c1-17-11-12-18-15-7-9-16(10-8-15)19-13-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6865 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.02048	SlogP: 3.1302	Reactive groups: 0

Topological Properties
Globularity: 0.0413163	Sterimol/B1: 3.19249	Sterimol/B2: 3.55489	Sterimol/B3: 3.70029
Sterimol/B4: 3.93032	Sterimol/L: 18.9776

Surface and Volume Properties
Accessible surface: 555.711	Positive charged surface: 383.225	Negative charged surface: 172.486	Volume: 270.5
Hydrophobic surface: 516.587	Hydrophilic surface: 39.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs00826389
CHEMBRIDGE-ZINC05013517