MMsINC Database Search


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MMsINC code: MMs02324478

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

o1c2c(nc1-c1ccccc1)cc(cc2CCC)C

InChI:

InChI=1/C17H17NO/c1-3-7-14-10-12(2)11-15-16(14)19-17(18-15)13-8-5-4-6-9-13/h4-6,8-11H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0357 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -6.36538	SlogP: 4.75569	Reactive groups: 0

Topological Properties
Globularity: 0.0285176	Sterimol/B1: 2.03225	Sterimol/B2: 2.42665	Sterimol/B3: 3.15839
Sterimol/B4: 9.39373	Sterimol/L: 14.3872

Surface and Volume Properties
Accessible surface: 515.984	Positive charged surface: 321.909	Negative charged surface: 194.075	Volume: 261.75
Hydrophobic surface: 460.16	Hydrophilic surface: 55.824

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.