MMsINC Database Search


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MMsINC code: MMs03298752

Type: Neutral
Formula: C₁₇H₂₅NO

SMILES:

O=C(N1CC(CC(C1)C)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H25NO/c1-12(2)15-5-7-16(8-6-15)17(19)18-10-13(3)9-14(4)11-18/h5-8,12-14H,9-11H2,1-4H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2052 kcal/mol

Physical Properties
Molecular Weight: 259.393 g/mol	logS: -4.08707	SlogP: 3.9281	Reactive groups: 0

Topological Properties
Globularity: 0.108922	Sterimol/B1: 1.969	Sterimol/B2: 3.6315	Sterimol/B3: 3.92072
Sterimol/B4: 7.36607	Sterimol/L: 14.6059

Surface and Volume Properties
Accessible surface: 519.942	Positive charged surface: 363.88	Negative charged surface: 156.062	Volume: 286.125
Hydrophobic surface: 409.014	Hydrophilic surface: 110.928

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.