MMsINC Database Search


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MMsINC code: MMs01509035

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(N1CCc2c1cccc2)c1cc(cc(c1)C)C

InChI:

InChI=1/C17H17NO/c1-12-9-13(2)11-15(10-12)17(19)18-8-7-14-5-3-4-6-16(14)18/h3-6,9-11H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.714 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -4.38059	SlogP: 3.50631	Reactive groups: 0

Topological Properties
Globularity: 0.0155418	Sterimol/B1: 2.05057	Sterimol/B2: 2.50531	Sterimol/B3: 2.69356
Sterimol/B4: 7.16906	Sterimol/L: 14.9298

Surface and Volume Properties
Accessible surface: 489.774	Positive charged surface: 299.508	Negative charged surface: 190.265	Volume: 260.625
Hydrophobic surface: 460.268	Hydrophilic surface: 29.506

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.