MMsINC Database Search


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MMsINC code: MMs03076185

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C1N2CCCC2(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H15NO/c19-16-14-9-4-5-10-15(14)17(11-6-12-18(16)17)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2431 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -3.8677	SlogP: 3.4913	Reactive groups: 0

Topological Properties
Globularity: 0.338886	Sterimol/B1: 2.60425	Sterimol/B2: 3.43085	Sterimol/B3: 4.53076
Sterimol/B4: 7.16778	Sterimol/L: 11.7865

Surface and Volume Properties
Accessible surface: 452.203	Positive charged surface: 263.554	Negative charged surface: 188.649	Volume: 248.875
Hydrophobic surface: 410.444	Hydrophilic surface: 41.759

Pharmacophoric Properties
Hydrogen bond donors: 0	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.