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MMsINC code: MMs00942560

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O=C1N(N=C(CC1)c1ccccc1)CC(=O)NCCN(Cc1ccccc1)C

InChI:

InChI=1/C22H26N4O2/c1-25(16-18-8-4-2-5-9-18)15-14-23-21(27)17-26-22(28)13-12-20(24-26)19-10-6-3-7-11-19/h2-11H,12-17H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.532 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -3.7141	SlogP: 2.5277	Reactive groups: 0

Topological Properties
Globularity: 0.0377139	Sterimol/B1: 3.67167	Sterimol/B2: 3.69563	Sterimol/B3: 4.14207
Sterimol/B4: 6.81991	Sterimol/L: 21.3449

Surface and Volume Properties
Accessible surface: 701.566	Positive charged surface: 465.774	Negative charged surface: 235.791	Volume: 380.25
Hydrophobic surface: 601.983	Hydrophilic surface: 99.583

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

MMs00942561
CHEMDIV-ZINC04688093