MMsINC Database Search


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MMsINC code: MMs03415916

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O1c2cc(N(C)C)ccc2C=CC1c1ccccc1

InChI:

InChI=1/C17H17NO/c1-18(2)15-10-8-14-9-11-16(19-17(14)12-15)13-6-4-3-5-7-13/h3-12,16H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9514 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.75879	SlogP: 3.995	Reactive groups: 0

Topological Properties
Globularity: 0.148919	Sterimol/B1: 2.64624	Sterimol/B2: 4.23845	Sterimol/B3: 4.40473
Sterimol/B4: 5.44589	Sterimol/L: 13.5776

Surface and Volume Properties
Accessible surface: 483.267	Positive charged surface: 331.473	Negative charged surface: 151.794	Volume: 262.5
Hydrophobic surface: 454.655	Hydrophilic surface: 28.612

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.