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MMsINC code: MMs01181208

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O1CCN(CC1)CCN(C(=O)c1cccnc1)Cc1n(c2c(c1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.427 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -2.46098	SlogP: 3.1735	Reactive groups: 0

Topological Properties
Globularity: 0.175166	Sterimol/B1: 2.50708	Sterimol/B2: 5.52433	Sterimol/B3: 5.81658
Sterimol/B4: 7.37465	Sterimol/L: 15.6415

Surface and Volume Properties
Accessible surface: 619.432	Positive charged surface: 441.628	Negative charged surface: 172.592	Volume: 371.5
Hydrophobic surface: 552.979	Hydrophilic surface: 66.453

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01181209
COMGENEX-ZINC06683048