MMsINC Database Search


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MMsINC code: MMs00272123

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

Oc1cc(ccc1-c1ncc(cc1)CCCC)C

InChI:

InChI=1/C16H19NO/c1-3-4-5-13-7-9-15(17-11-13)14-8-6-12(2)10-16(14)18/h6-11,18H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1784 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -4.34002	SlogP: 4.10519	Reactive groups: 0

Topological Properties
Globularity: 0.0380539	Sterimol/B1: 2.13381	Sterimol/B2: 3.87488	Sterimol/B3: 3.9759
Sterimol/B4: 4.55154	Sterimol/L: 17.4101

Surface and Volume Properties
Accessible surface: 518.032	Positive charged surface: 342.637	Negative charged surface: 168.908	Volume: 258.25
Hydrophobic surface: 444.089	Hydrophilic surface: 73.943

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.