MMsINC Database Search


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MMsINC code: MMs00335075

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(N1CCC(CC1)c1ccncc1)c1ccccc1

InChI:

InChI=1/C17H18N2O/c20-17(16-4-2-1-3-5-16)19-12-8-15(9-13-19)14-6-10-18-11-7-14/h1-7,10-11,15H,8-9,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.07 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -2.42319	SlogP: 3.1014	Reactive groups: 0

Topological Properties
Globularity: 0.133019	Sterimol/B1: 2.37417	Sterimol/B2: 3.52357	Sterimol/B3: 4.1775
Sterimol/B4: 5.69523	Sterimol/L: 15.1976

Surface and Volume Properties
Accessible surface: 503.435	Positive charged surface: 348.214	Negative charged surface: 155.221	Volume: 270.625
Hydrophobic surface: 454.386	Hydrophilic surface: 49.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.