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MMsINC code: MMs03260120

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O=C1C(C(=O)c2ccccc2)C(N(CCN2CCNCC2)C1=O)c1ccccc1

InChI:

InChI=1/C23H25N3O3/c27-21(18-9-5-2-6-10-18)19-20(17-7-3-1-4-8-17)26(23(29)22(19)28)16-15-25-13-11-24-12-14-25/h1-10,19-20,24H,11-16H2/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.553 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -3.57461	SlogP: 1.6388	Reactive groups: 0

Topological Properties
Globularity: 0.131779	Sterimol/B1: 2.46641	Sterimol/B2: 3.50811	Sterimol/B3: 5.55079
Sterimol/B4: 8.50713	Sterimol/L: 17.4585

Surface and Volume Properties
Accessible surface: 634.357	Positive charged surface: 430.49	Negative charged surface: 203.867	Volume: 379.875
Hydrophobic surface: 502.683	Hydrophilic surface: 131.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03260121
PUBCHEM-ZINC05409289