MMsINC Database Search


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MMsINC code: MMs02696461

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=C(N1CCCc2c1cccc2)C1CC1

InChI:

InChI=1/C13H15NO/c15-13(11-7-8-11)14-9-3-5-10-4-1-2-6-12(10)14/h1-2,4,6,11H,3,5,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9956 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.17548	SlogP: 2.37577	Reactive groups: 0

Topological Properties
Globularity: 0.0643495	Sterimol/B1: 3.09549	Sterimol/B2: 3.14043	Sterimol/B3: 3.3409
Sterimol/B4: 6.52508	Sterimol/L: 12.0993

Surface and Volume Properties
Accessible surface: 415.492	Positive charged surface: 273.911	Negative charged surface: 141.582	Volume: 210.375
Hydrophobic surface: 354.77	Hydrophilic surface: 60.722

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.