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MMsINC code: MMs00417483

Type: Neutral
Formula: C₂₃H₂₈N₄O₃

SMILES:

O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)N1CCN(CC1)Cc1ccccc1)CC

InChI:

InChI=1/C23H28N4O3/c1-3-30-23(29)21-15-20-19(9-10-24(20)2)27(21)17-22(28)26-13-11-25(12-14-26)16-18-7-5-4-6-8-18/h4-10,15H,3,11-14,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0837 kcal/mol

Physical Properties
Molecular Weight: 408.502 g/mol	logS: -2.61789	SlogP: 3.3929	Reactive groups: 0

Topological Properties
Globularity: 0.0826968	Sterimol/B1: 2.44366	Sterimol/B2: 4.24064	Sterimol/B3: 4.73579
Sterimol/B4: 8.39758	Sterimol/L: 18.8992

Surface and Volume Properties
Accessible surface: 677.195	Positive charged surface: 473.692	Negative charged surface: 203.503	Volume: 405.375
Hydrophobic surface: 576.404	Hydrophilic surface: 100.791

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

MMs00417484
ASINEX-ZINC04968517