MMsINC Database Search


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MMsINC code: MMs02125564

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

Oc1cc2C3C(NCc4c3cccc4)CCc2cc1O

InChI:

InChI=1/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2683 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -2.61345	SlogP: 2.91407	Reactive groups: 0

Topological Properties
Globularity: 0.0887658	Sterimol/B1: 2.929	Sterimol/B2: 2.96612	Sterimol/B3: 3.48362
Sterimol/B4: 7.37629	Sterimol/L: 12.5548

Surface and Volume Properties
Accessible surface: 470.192	Positive charged surface: 311.823	Negative charged surface: 158.369	Volume: 256.5
Hydrophobic surface: 337.626	Hydrophilic surface: 132.566

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02125565
LOPAC-ZINC01851184