MMsINC Database Search


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MMsINC code: MMs00785722

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O(CCCn1cc(c2c1cccc2)C(=O)C(=O)N(CC)CC)c1ccccc1

InChI:

InChI=1/C23H26N2O3/c1-3-24(4-2)23(27)22(26)20-17-25(21-14-9-8-13-19(20)21)15-10-16-28-18-11-6-5-7-12-18/h5-9,11-14,17H,3-4,10,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4422 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -4.64119	SlogP: 4.4279	Reactive groups: 0

Topological Properties
Globularity: 0.0567098	Sterimol/B1: 2.28308	Sterimol/B2: 2.55685	Sterimol/B3: 5.49547
Sterimol/B4: 10.4287	Sterimol/L: 19.2994

Surface and Volume Properties
Accessible surface: 688.458	Positive charged surface: 439.001	Negative charged surface: 243.704	Volume: 383
Hydrophobic surface: 595.438	Hydrophilic surface: 93.02

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

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Ions/Tautomers related molecules: no related molecules available.