MMsINC Database Search


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MMsINC code: MMs00120115

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1ccccc1C

InChI:

InChI=1/C17H18N2O2/c1-13-6-2-5-9-17(13)21-11-14(20)10-19-12-18-15-7-3-4-8-16(15)19/h2-9,12,14,20H,10-11H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2865 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.50124	SlogP: 3.05102	Reactive groups: 0

Topological Properties
Globularity: 0.0817078	Sterimol/B1: 2.25504	Sterimol/B2: 3.02448	Sterimol/B3: 5.10906
Sterimol/B4: 6.05579	Sterimol/L: 16.7069

Surface and Volume Properties
Accessible surface: 538.477	Positive charged surface: 340.082	Negative charged surface: 198.394	Volume: 284
Hydrophobic surface: 481.549	Hydrophilic surface: 56.928

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: no related molecules available.