MMsINC Database Search


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MMsINC code: MMs03003309

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

Oc1cc(cc2c1nc(cc2)C)CCCC

InChI:

InChI=1/C14H17NO/c1-3-4-5-11-8-12-7-6-10(2)15-14(12)13(16)9-11/h6-9,16H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2936 kcal/mol

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

Topological Properties
Globularity: 0.0536294	Sterimol/B1: 2.20655	Sterimol/B2: 3.66656	Sterimol/B3: 4.36331
Sterimol/B4: 5.34235	Sterimol/L: 15.3838

Surface and Volume Properties
Accessible surface: 472.863	Positive charged surface: 314.503	Negative charged surface: 151.872	Volume: 227
Hydrophobic surface: 384.986	Hydrophilic surface: 87.877

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.