MMsINC Database Search


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MMsINC code: MMs00903061

Type: Neutral
Formula: C₂₄H₃₂N₄O₂

SMILES:

O(CC)c1ccc(-n2c3c(nc2C)cc(cc3)C(=O)NCCCN(CC)CC)cc1

InChI:

InChI=1/C24H32N4O2/c1-5-27(6-2)16-8-15-25-24(29)19-9-14-23-22(17-19)26-18(4)28(23)20-10-12-21(13-11-20)30-7-3/h9-14,17H,5-8,15-16H2,1-4H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1457 kcal/mol

Physical Properties
Molecular Weight: 408.546 g/mol	logS: -4.79254	SlogP: 4.19432	Reactive groups: 0

Topological Properties
Globularity: 0.0269699	Sterimol/B1: 2.71787	Sterimol/B2: 3.22127	Sterimol/B3: 4.68612
Sterimol/B4: 9.57282	Sterimol/L: 22.0145

Surface and Volume Properties
Accessible surface: 776.997	Positive charged surface: 537.21	Negative charged surface: 239.787	Volume: 424.25
Hydrophobic surface: 632.518	Hydrophilic surface: 144.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00903062
CHEMDIV-ZINC03022120