MMsINC Database Search


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MMsINC code: MMs02706397

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)CCC)ccc1)cc(cc2)C(CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.298 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -7.64657	SlogP: 5.7469	Reactive groups: 0

Topological Properties
Globularity: 0.0231141	Sterimol/B1: 2.47284	Sterimol/B2: 3.3437	Sterimol/B3: 3.85767
Sterimol/B4: 9.64944	Sterimol/L: 19.59

Surface and Volume Properties
Accessible surface: 649.05	Positive charged surface: 433.639	Negative charged surface: 215.41	Volume: 344.875
Hydrophobic surface: 501.919	Hydrophilic surface: 147.131

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.