MMsINC Database Search


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MMsINC code: MMs02554739

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(C)c1ccc(NCC(=O)Nc2ccc(cc2)CC)cc1

InChI:

InChI=1/C17H20N2O2/c1-3-13-4-6-15(7-5-13)19-17(20)12-18-14-8-10-16(21-2)11-9-14/h4-11,18H,3,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9811 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -4.21729	SlogP: 3.30817	Reactive groups: 0

Topological Properties
Globularity: 0.016756	Sterimol/B1: 2.33656	Sterimol/B2: 3.81935	Sterimol/B3: 3.98699
Sterimol/B4: 4.21001	Sterimol/L: 20.5594

Surface and Volume Properties
Accessible surface: 567.27	Positive charged surface: 385.974	Negative charged surface: 181.295	Volume: 291.625
Hydrophobic surface: 471.461	Hydrophilic surface: 95.809

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.