MMsINC Database Search


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MMsINC code: MMs00848053

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O1C2N(c3c(cccc3)C2(CC1)C)c1ccccc1

InChI:

InChI=1/C17H17NO/c1-17-11-12-19-16(17)18(13-7-3-2-4-8-13)15-10-6-5-9-14(15)17/h2-10,16H,11-12H2,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5606 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.77033	SlogP: 3.8424	Reactive groups: 0

Topological Properties
Globularity: 0.222695	Sterimol/B1: 2.39417	Sterimol/B2: 2.57458	Sterimol/B3: 5.65867
Sterimol/B4: 7.21736	Sterimol/L: 12.422

Surface and Volume Properties
Accessible surface: 469.562	Positive charged surface: 295.672	Negative charged surface: 173.891	Volume: 259.625
Hydrophobic surface: 438.641	Hydrophilic surface: 30.921

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.