MMsINC Database Search


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MMsINC code: MMs00731784

Type: Neutral
Formula: C₂₄H₂₆N₂O₂

SMILES:

O(CCC)c1ccc(cc1)C(=O)CCNc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C24H26N2O2/c1-2-17-28-23-9-5-21(6-10-23)24(27)13-16-26-22-7-3-19(4-8-22)18-20-11-14-25-15-12-20/h3-12,14-15,26H,2,13,16-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.865 kcal/mol

Physical Properties
Molecular Weight: 374.484 g/mol	logS: -4.60011	SlogP: 5.14607	Reactive groups: 0

Topological Properties
Globularity: 0.0269211	Sterimol/B1: 2.33384	Sterimol/B2: 3.78507	Sterimol/B3: 3.98765
Sterimol/B4: 6.64641	Sterimol/L: 23.2513

Surface and Volume Properties
Accessible surface: 720.425	Positive charged surface: 496.236	Negative charged surface: 224.188	Volume: 387.625
Hydrophobic surface: 624.396	Hydrophilic surface: 96.029

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

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Ions/Tautomers related molecules: no related molecules available.