MMsINC Database Search


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MMsINC code: MMs03053757

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O(CC)c1cc2CC(Nc2cc1)c1ccccc1C

InChI:

InChI=1/C17H19NO/c1-3-19-14-8-9-16-13(10-14)11-17(18-16)15-7-5-4-6-12(15)2/h4-10,17-18H,3,11H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1027 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.98462	SlogP: 4.19849	Reactive groups: 0

Topological Properties
Globularity: 0.0750257	Sterimol/B1: 2.55353	Sterimol/B2: 3.6182	Sterimol/B3: 4.73177
Sterimol/B4: 4.98286	Sterimol/L: 16.1807

Surface and Volume Properties
Accessible surface: 511.824	Positive charged surface: 336.025	Negative charged surface: 175.799	Volume: 267.625
Hydrophobic surface: 458.356	Hydrophilic surface: 53.468

Pharmacophoric Properties
Hydrogen bond donors: 1	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.