MMsINC Database Search


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MMsINC code: MMs00625009

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(N1CCc2c1cccc2)Cc1ccc(cc1)C

InChI:

InChI=1/C17H17NO/c1-13-6-8-14(9-7-13)12-17(19)18-11-10-15-4-2-3-5-16(15)18/h2-9H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5776 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.96814	SlogP: 3.12676	Reactive groups: 0

Topological Properties
Globularity: 0.0598226	Sterimol/B1: 3.61491	Sterimol/B2: 3.62327	Sterimol/B3: 4.27615
Sterimol/B4: 4.94715	Sterimol/L: 15.4614

Surface and Volume Properties
Accessible surface: 497.535	Positive charged surface: 306.848	Negative charged surface: 190.686	Volume: 260.75
Hydrophobic surface: 470.334	Hydrophilic surface: 27.201

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.