MMsINC Database Search


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MMsINC code: MMs01306896

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O=C(N1CC(CC(C1)C)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C16H23NO/c1-11-5-12(2)8-15(7-11)16(18)17-9-13(3)6-14(4)10-17/h5,7-8,13-14H,6,9-10H2,1-4H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1699 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -3.53055	SlogP: 3.42154	Reactive groups: 0

Topological Properties
Globularity: 0.14704	Sterimol/B1: 2.08868	Sterimol/B2: 3.08789	Sterimol/B3: 4.53477
Sterimol/B4: 6.90004	Sterimol/L: 12.4302

Surface and Volume Properties
Accessible surface: 498.858	Positive charged surface: 338.448	Negative charged surface: 160.409	Volume: 268
Hydrophobic surface: 430.082	Hydrophilic surface: 68.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.