MMsINC Database Search


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MMsINC code: MMs01085150

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

Oc1c2nc(cc(c2ccc1)CCCC)C

InChI:

InChI=1/C14H17NO/c1-3-4-6-11-9-10(2)15-14-12(11)7-5-8-13(14)16/h5,7-9,16H,3-4,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6398 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -3.94444	SlogP: 3.59139	Reactive groups: 0

Topological Properties
Globularity: 0.084874	Sterimol/B1: 2.14699	Sterimol/B2: 4.18819	Sterimol/B3: 5.30873
Sterimol/B4: 5.58406	Sterimol/L: 13.2184

Surface and Volume Properties
Accessible surface: 460.933	Positive charged surface: 308.221	Negative charged surface: 148.405	Volume: 230.625
Hydrophobic surface: 373.203	Hydrophilic surface: 87.73

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