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MMsINC code: MMs02011391

Type: Neutral
Formula: C₂₄H₂₈N₄O₂

SMILES:

O=C(C(=O)NCCN1CCN(CC1)c1ccccc1)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C24H28N4O2/c1-18-22(20-10-6-7-11-21(20)26(18)2)23(29)24(30)25-12-13-27-14-16-28(17-15-27)19-8-4-3-5-9-19/h3-11H,12-17H2,1-2H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.776 kcal/mol

Physical Properties
Molecular Weight: 404.514 g/mol	logS: -4.12814	SlogP: 2.96702	Reactive groups: 0

Topological Properties
Globularity: 0.0482116	Sterimol/B1: 2.08986	Sterimol/B2: 3.41928	Sterimol/B3: 4.57811
Sterimol/B4: 8.26601	Sterimol/L: 21.4238

Surface and Volume Properties
Accessible surface: 723.767	Positive charged surface: 482.103	Negative charged surface: 237.729	Volume: 404.375
Hydrophobic surface: 633.861	Hydrophilic surface: 89.906

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02011392
IFLAB-ZINC04062741