MMsINC Database Search


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MMsINC code: MMs00624369

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

o1c2c(nc1-c1ccc(NC(=O)C(C)C)cc1)cc(cc2)C(CC)C

InChI:

InChI=1/C21H24N2O2/c1-5-14(4)16-8-11-19-18(12-16)23-21(25-19)15-6-9-17(10-7-15)22-20(24)13(2)3/h6-14H,5H2,1-4H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -7.33312	SlogP: 5.6028	Reactive groups: 0

Topological Properties
Globularity: 0.0219497	Sterimol/B1: 2.39531	Sterimol/B2: 3.30652	Sterimol/B3: 5.00548
Sterimol/B4: 5.24167	Sterimol/L: 21.2268

Surface and Volume Properties
Accessible surface: 641.129	Positive charged surface: 416.342	Negative charged surface: 224.787	Volume: 343.375
Hydrophobic surface: 488.935	Hydrophilic surface: 152.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.