MMsINC Database Search


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MMsINC code: MMs00502693

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

O=C(N1CCc2c1cccc2)C1CC1c1ccccc1

InChI:

InChI=1/C18H17NO/c20-18(16-12-15(16)13-6-2-1-3-7-13)19-11-10-14-8-4-5-9-17(14)19/h1-9,15-16H,10-12H2/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2941 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -3.47587	SlogP: 3.37937	Reactive groups: 0

Topological Properties
Globularity: 0.085213	Sterimol/B1: 3.40721	Sterimol/B2: 3.53678	Sterimol/B3: 4.67847
Sterimol/B4: 4.7505	Sterimol/L: 16.1914

Surface and Volume Properties
Accessible surface: 518.915	Positive charged surface: 305.809	Negative charged surface: 213.106	Volume: 274
Hydrophobic surface: 476.325	Hydrophilic surface: 42.59

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.