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MMsINC code: MMs02011169

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

O=C(C(=O)NCCN1CCN(CC1)c1ccccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C23H26N4O2/c1-17-21(19-9-5-6-10-20(19)25-17)22(28)23(29)24-11-12-26-13-15-27(16-14-26)18-7-3-2-4-8-18/h2-10,25H,11-16H2,1H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.768 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -4.23413	SlogP: 2.59742	Reactive groups: 0

Topological Properties
Globularity: 0.0457508	Sterimol/B1: 2.2282	Sterimol/B2: 3.5772	Sterimol/B3: 4.15125
Sterimol/B4: 8.18571	Sterimol/L: 21.4468

Surface and Volume Properties
Accessible surface: 704.633	Positive charged surface: 451.214	Negative charged surface: 249.138	Volume: 386.5
Hydrophobic surface: 593.129	Hydrophilic surface: 111.504

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02011170
IFLAB-ZINC04062368