MMsINC Database Search


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MMsINC code: MMs01528145

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

Oc1c2NC(CCc2ccc1)C

InChI:

InChI=1/C10H13NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-4,7,11-12H,5-6H2,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1898 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.53224	SlogP: 2.13877	Reactive groups: 0

Topological Properties
Globularity: 0.0605225	Sterimol/B1: 2.867	Sterimol/B2: 2.93165	Sterimol/B3: 3.62126
Sterimol/B4: 5.04342	Sterimol/L: 11.0291

Surface and Volume Properties
Accessible surface: 356.798	Positive charged surface: 245.662	Negative charged surface: 111.136	Volume: 170
Hydrophobic surface: 276.142	Hydrophilic surface: 80.656

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