MMsINC Database Search


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MMsINC code: MMs00843577

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CCC1)c1cc(ccc1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C21H24N2O2/c1-16(12-13-17-7-3-2-4-8-17)22-21(25)18-9-5-10-19(15-18)23-14-6-11-20(23)24/h2-5,7-10,15-16H,6,11-14H2,1H3,(H,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8858 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.21799	SlogP: 3.56447	Reactive groups: 0

Topological Properties
Globularity: 0.0552885	Sterimol/B1: 2.2042	Sterimol/B2: 2.46898	Sterimol/B3: 5.06873
Sterimol/B4: 7.72045	Sterimol/L: 19.3019

Surface and Volume Properties
Accessible surface: 634.979	Positive charged surface: 393.512	Negative charged surface: 241.467	Volume: 344.25
Hydrophobic surface: 546.231	Hydrophilic surface: 88.748

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.