MMsINC Database Search


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MMsINC code: MMs00609380

Type: Neutral
Formula: C₁₇H₂₃NO

SMILES:

O=C(NCCC=1CCCCC=1)CCc1ccccc1

InChI:

InChI=1/C17H23NO/c19-17(12-11-15-7-3-1-4-8-15)18-14-13-16-9-5-2-6-10-16/h1,3-4,7-9H,2,5-6,10-14H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1829 kcal/mol

Physical Properties
Molecular Weight: 257.377 g/mol	logS: -3.44175	SlogP: 3.62587	Reactive groups: 0

Topological Properties
Globularity: 0.0321632	Sterimol/B1: 2.77383	Sterimol/B2: 3.60248	Sterimol/B3: 3.68879
Sterimol/B4: 3.82854	Sterimol/L: 18.8481

Surface and Volume Properties
Accessible surface: 556.142	Positive charged surface: 386.503	Negative charged surface: 169.64	Volume: 280.125
Hydrophobic surface: 497.212	Hydrophilic surface: 58.93

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

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.