MMsINC Database Search


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MMsINC code: MMs01134044

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

o1c2cc(n(c2cc1)Cc1cc(ccc1)C)C(=O)NCCC

InChI:

InChI=1/C18H20N2O2/c1-3-8-19-18(21)16-11-17-15(7-9-22-17)20(16)12-14-6-4-5-13(2)10-14/h4-7,9-11H,3,8,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2931 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.20609	SlogP: 3.99722	Reactive groups: 0

Topological Properties
Globularity: 0.0765273	Sterimol/B1: 2.85279	Sterimol/B2: 3.85191	Sterimol/B3: 5.84793
Sterimol/B4: 6.61655	Sterimol/L: 14.8643

Surface and Volume Properties
Accessible surface: 556.066	Positive charged surface: 340.478	Negative charged surface: 215.588	Volume: 300
Hydrophobic surface: 474.203	Hydrophilic surface: 81.863

Pharmacophoric Properties
Hydrogen bond donors: 1	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.