MMsINC Database Search


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MMsINC code: MMs02361652

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CCCOc1ccccc1)c1cc(ccc1)C(N)=N

InChI:

InChI=1/C16H18N2O2/c17-16(18)13-6-4-9-15(12-13)20-11-5-10-19-14-7-2-1-3-8-14/h1-4,6-9,12H,5,10-11H2,(H3,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3619 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.93463	SlogP: 2.81857	Reactive groups: 0

Topological Properties
Globularity: 0.00511875	Sterimol/B1: 2.37411	Sterimol/B2: 2.37641	Sterimol/B3: 3.19587
Sterimol/B4: 5.31931	Sterimol/L: 19.2568

Surface and Volume Properties
Accessible surface: 548.95	Positive charged surface: 343.305	Negative charged surface: 205.645	Volume: 273.125
Hydrophobic surface: 425.182	Hydrophilic surface: 123.768

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02361653
NCID-ZINC01749234