MMsINC Database Search


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MMsINC code: MMs03964703

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)c1n(c2c(cc(cc2)C)c1)C

InChI:

InChI=1/C19H20N2O2/c1-13-4-9-17-15(10-13)11-18(21(17)2)19(22)20-12-14-5-7-16(23-3)8-6-14/h4-11H,12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5501 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.16004	SlogP: 4.05092	Reactive groups: 0

Topological Properties
Globularity: 0.0400453	Sterimol/B1: 2.29166	Sterimol/B2: 3.53627	Sterimol/B3: 3.88679
Sterimol/B4: 8.27287	Sterimol/L: 17.679

Surface and Volume Properties
Accessible surface: 592.103	Positive charged surface: 394.668	Negative charged surface: 192.673	Volume: 310.25
Hydrophobic surface: 532.148	Hydrophilic surface: 59.955

Pharmacophoric Properties
Hydrogen bond donors: 1	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.