MMsINC Database Search


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MMsINC code: MMs02642540

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O(C)c1cc2cc(n(c2cc1)Cc1ccccc1)C

InChI:

InChI=1/C17H17NO/c1-13-10-15-11-16(19-2)8-9-17(15)18(13)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1005 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.70046	SlogP: 4.27302	Reactive groups: 0

Topological Properties
Globularity: 0.0899914	Sterimol/B1: 2.55255	Sterimol/B2: 3.19026	Sterimol/B3: 3.69026
Sterimol/B4: 8.28234	Sterimol/L: 14.4304

Surface and Volume Properties
Accessible surface: 491.631	Positive charged surface: 304.353	Negative charged surface: 181.714	Volume: 263.25
Hydrophobic surface: 466.46	Hydrophilic surface: 25.171

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.