MMsINC Database Search


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MMsINC code: MMs02125569

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1cc2c(cc1O)CCNCC2c1ccccc1

InChI:

InChI=1/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.943 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -2.28928	SlogP: 2.37537	Reactive groups: 0

Topological Properties
Globularity: 0.166269	Sterimol/B1: 3.47945	Sterimol/B2: 4.00634	Sterimol/B3: 4.88039
Sterimol/B4: 5.78311	Sterimol/L: 12.0784

Surface and Volume Properties
Accessible surface: 466.33	Positive charged surface: 308.269	Negative charged surface: 158.061	Volume: 250.875
Hydrophobic surface: 338.406	Hydrophilic surface: 127.924

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02125570
LOPAC-ZINC01996374