MMsINC Database Search


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MMsINC code: MMs03217548

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

Oc1cc2NCCCc2cc1

InChI:

InChI=1/C9H11NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h3-4,6,10-11H,1-2,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1407 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.20503	SlogP: 1.75027	Reactive groups: 0

Topological Properties
Globularity: 0.0591015	Sterimol/B1: 2.85663	Sterimol/B2: 2.97364	Sterimol/B3: 3.06857
Sterimol/B4: 4.81449	Sterimol/L: 10.5176

Surface and Volume Properties
Accessible surface: 336.769	Positive charged surface: 245.44	Negative charged surface: 91.3289	Volume: 151.75
Hydrophobic surface: 248.913	Hydrophilic surface: 87.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.