MMsINC Database Search


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MMsINC code: MMs01782466

Type: Neutral
Formula: C₁₇H₂₃NO

SMILES:

o1cccc1C(C(C)C)CCNCc1ccccc1

InChI:

InChI=1/C17H23NO/c1-14(2)16(17-9-6-12-19-17)10-11-18-13-15-7-4-3-5-8-15/h3-9,12,14,16,18H,10-11,13H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7523 kcal/mol

Physical Properties
Molecular Weight: 257.377 g/mol	logS: -4.1403	SlogP: 4.4655	Reactive groups: 0

Topological Properties
Globularity: 0.070369	Sterimol/B1: 3.04113	Sterimol/B2: 3.78689	Sterimol/B3: 3.9134
Sterimol/B4: 6.42596	Sterimol/L: 15.7861

Surface and Volume Properties
Accessible surface: 550.146	Positive charged surface: 350.792	Negative charged surface: 199.354	Volume: 284.75
Hydrophobic surface: 485.522	Hydrophilic surface: 64.624

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

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

MMs01782467
IBS-ZINC02091908