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MMsINC code: MMs01021338

Type: Neutral
Formula: C₂₂H₂₈N₆O₂

SMILES:

O=C1N(N=Cn2c1ccc2)CC(=O)NCCN1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C22H28N6O2/c1-17-5-3-6-19(18(17)2)26-13-11-25(12-14-26)10-8-23-21(29)15-28-22(30)20-7-4-9-27(20)16-24-28/h3-7,9,16H,8,10-15H2,1-2H3,(H,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.414 kcal/mol

Physical Properties
Molecular Weight: 408.506 g/mol	logS: -3.12973	SlogP: 1.29054	Reactive groups: 0

Topological Properties
Globularity: 0.0495169	Sterimol/B1: 3.01598	Sterimol/B2: 3.40327	Sterimol/B3: 5.69833
Sterimol/B4: 5.88884	Sterimol/L: 22.0481

Surface and Volume Properties
Accessible surface: 721.957	Positive charged surface: 494.815	Negative charged surface: 227.142	Volume: 401.75
Hydrophobic surface: 555.915	Hydrophilic surface: 166.042

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

MMs01021339
CHEMDIV-ZINC06780684