MMsINC Database Search


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MMsINC code: MMs02190923

Type: Neutral
Formula: C₁₇H₂₃NO

SMILES:

O=C1\C(=C/c2ccc(N)cc2)\C(CCC1C(C)C)C

InChI:

InChI=1/C17H23NO/c1-11(2)15-9-4-12(3)16(17(15)19)10-13-5-7-14(18)8-6-13/h5-8,10-12,15H,4,9,18H2,1-3H3/b16-10-/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.679 kcal/mol

Physical Properties
Molecular Weight: 257.377 g/mol	logS: -4.30318	SlogP: 3.9234	Reactive groups: 1

Topological Properties
Globularity: 0.155895	Sterimol/B1: 2.14643	Sterimol/B2: 3.19441	Sterimol/B3: 4.51726
Sterimol/B4: 7.8257	Sterimol/L: 12.9832

Surface and Volume Properties
Accessible surface: 494.148	Positive charged surface: 344.42	Negative charged surface: 149.728	Volume: 275.125
Hydrophobic surface: 370.42	Hydrophilic surface: 123.728

Pharmacophoric Properties
Hydrogen bond donors: 1	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.