MMsINC Database Search


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MMsINC code: MMs00926714

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O=C1N(C(CCCC)C(=O)Nc2c(cccc2C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C22H24N2O3/c1-4-5-13-18(20(25)23-19-14(2)9-8-10-15(19)3)24-21(26)16-11-6-7-12-17(16)22(24)27/h6-12,18H,4-5,13H2,1-3H3,(H,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0375 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.81152	SlogP: 4.09694	Reactive groups: 0

Topological Properties
Globularity: 0.117935	Sterimol/B1: 2.44759	Sterimol/B2: 3.8111	Sterimol/B3: 4.73727
Sterimol/B4: 9.8661	Sterimol/L: 15.6112

Surface and Volume Properties
Accessible surface: 644.244	Positive charged surface: 381.862	Negative charged surface: 262.382	Volume: 360.625
Hydrophobic surface: 548.976	Hydrophilic surface: 95.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.