MMsINC Database Search


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MMsINC code: MMs03053759

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O(CC)c1cc2CC(Nc2cc1)c1cc(ccc1)C

InChI:

InChI=1/C17H19NO/c1-3-19-15-7-8-16-14(10-15)11-17(18-16)13-6-4-5-12(2)9-13/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)=73.4955 kcal/mol

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

Topological Properties
Globularity: 0.0677527	Sterimol/B1: 2.54552	Sterimol/B2: 3.84399	Sterimol/B3: 4.45193
Sterimol/B4: 4.88754	Sterimol/L: 17.4884

Surface and Volume Properties
Accessible surface: 520.909	Positive charged surface: 348.83	Negative charged surface: 172.079	Volume: 268.25
Hydrophobic surface: 465.887	Hydrophilic surface: 55.022

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.