MMsINC Database Search


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MMsINC code: MMs03396905

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CC)c1cc(ccc1O)-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C16H16N2O2/c1-3-20-15-9-11(5-7-14(15)19)16-17-12-6-4-10(2)8-13(12)18-16/h4-9,19H,3H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4154 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.9798	SlogP: 3.64262	Reactive groups: 0

Topological Properties
Globularity: 0.00911418	Sterimol/B1: 2.38293	Sterimol/B2: 2.5456	Sterimol/B3: 2.56193
Sterimol/B4: 7.91268	Sterimol/L: 15.7401

Surface and Volume Properties
Accessible surface: 525.723	Positive charged surface: 334.419	Negative charged surface: 191.304	Volume: 264.125
Hydrophobic surface: 414.253	Hydrophilic surface: 111.47

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.