MMsINC Database Search


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MMsINC code: MMs02178379

Type: Neutral
Formula: C₂₄H₂₄N₂O₂

SMILES:

O=C(NCCc1cc(ccc1)CCNC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H24N2O2/c27-23(21-10-3-1-4-11-21)25-16-14-19-8-7-9-20(18-19)15-17-26-24(28)22-12-5-2-6-13-22/h1-13,18H,14-17H2,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4795 kcal/mol

Physical Properties
Molecular Weight: 372.468 g/mol	logS: -5.33588	SlogP: 3.63154	Reactive groups: 0

Topological Properties
Globularity: 0.0423621	Sterimol/B1: 2.097	Sterimol/B2: 3.44724	Sterimol/B3: 4.32884
Sterimol/B4: 8.84068	Sterimol/L: 22.4445

Surface and Volume Properties
Accessible surface: 707.396	Positive charged surface: 410.599	Negative charged surface: 296.797	Volume: 378.625
Hydrophobic surface: 620.279	Hydrophilic surface: 87.117

Pharmacophoric Properties
Hydrogen bond donors: 2	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.