MMsINC Database Search


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MMsINC code: MMs03239800

Type: Neutral
Formula: C₁₆H₂₁NO

SMILES:

Oc1c2cc(ccc2nc(C)c1CCC(C)C)C

InChI:

InChI=1/C16H21NO/c1-10(2)5-7-13-12(4)17-15-8-6-11(3)9-14(15)16(13)18/h6,8-10H,5,7H2,1-4H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.533 kcal/mol

Physical Properties
Molecular Weight: 243.35 g/mol	logS: -4.62013	SlogP: 4.14581	Reactive groups: 0

Topological Properties
Globularity: 0.0601827	Sterimol/B1: 2.29242	Sterimol/B2: 3.2662	Sterimol/B3: 3.34859
Sterimol/B4: 7.13985	Sterimol/L: 15.0522

Surface and Volume Properties
Accessible surface: 498.378	Positive charged surface: 319.911	Negative charged surface: 173.157	Volume: 263.25
Hydrophobic surface: 409.948	Hydrophilic surface: 88.43

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.