MMsINC Database Search


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MMsINC code: MMs00445999

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(NC1CCCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H17NO/c19-17(14-8-2-1-3-9-14)18-16-12-6-10-13-7-4-5-11-15(13)16/h1-5,7-9,11,16H,6,10,12H2,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4048 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -4.19977	SlogP: 3.58947	Reactive groups: 0

Topological Properties
Globularity: 0.0903274	Sterimol/B1: 3.09138	Sterimol/B2: 4.25272	Sterimol/B3: 4.37809
Sterimol/B4: 5.27624	Sterimol/L: 14.1317

Surface and Volume Properties
Accessible surface: 485.531	Positive charged surface: 286.905	Negative charged surface: 198.626	Volume: 258.125
Hydrophobic surface: 457.047	Hydrophilic surface: 28.484

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

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.