MMsINC Database Search


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MMsINC code: MMs03286658

Type: Neutral
Formula: C₁₇H₂₃NO

SMILES:

Oc1ccccc1\C=N\C1C(C2CC1(CC2)C)(C)C

InChI:

InChI=1/C17H23NO/c1-16(2)13-8-9-17(3,10-13)15(16)18-11-12-6-4-5-7-14(12)19/h4-7,11,13,15,19H,8-10H2,1-3H3/b18-11+/t13-,15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.891 kcal/mol

Physical Properties
Molecular Weight: 257.377 g/mol	logS: -3.29999	SlogP: 4.0259	Reactive groups: 0

Topological Properties
Globularity: 0.2323	Sterimol/B1: 2.61719	Sterimol/B2: 2.76996	Sterimol/B3: 5.4019
Sterimol/B4: 6.29504	Sterimol/L: 13.2574

Surface and Volume Properties
Accessible surface: 482.51	Positive charged surface: 328.327	Negative charged surface: 154.183	Volume: 277.125
Hydrophobic surface: 407.254	Hydrophilic surface: 75.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.