MMsINC Database Search


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MMsINC code: MMs00706294

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(C)c1cc2c3c(n(c2cc1)CCC)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.202 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -4.25672	SlogP: 4.6735	Reactive groups: 0

Topological Properties
Globularity: 0.0384374	Sterimol/B1: 2.44683	Sterimol/B2: 2.44743	Sterimol/B3: 3.19902
Sterimol/B4: 8.6814	Sterimol/L: 13.924

Surface and Volume Properties
Accessible surface: 488.294	Positive charged surface: 277.473	Negative charged surface: 200.392	Volume: 263.5
Hydrophobic surface: 423.515	Hydrophilic surface: 64.779

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.