MMsINC Database Search


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MMsINC code: MMs02416050

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

O=C(N1CCCc2c1cccc2)\C=C/c1ccccc1

InChI:

InChI=1/C18H17NO/c20-18(13-12-15-7-2-1-3-8-15)19-14-6-10-16-9-4-5-11-17(16)19/h1-5,7-9,11-13H,6,10,14H2/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7028 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -4.14034	SlogP: 3.67917	Reactive groups: 0

Topological Properties
Globularity: 0.08855	Sterimol/B1: 3.11459	Sterimol/B2: 3.84421	Sterimol/B3: 3.97205
Sterimol/B4: 5.84538	Sterimol/L: 13.5104

Surface and Volume Properties
Accessible surface: 492.629	Positive charged surface: 310.448	Negative charged surface: 182.182	Volume: 270.625
Hydrophobic surface: 486.988	Hydrophilic surface: 5.641

Pharmacophoric Properties
Hydrogen bond donors: 0	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.