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MMsINC code: MMs01125921

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O(CC)c1ccc(N2C(=Nc3c(cccc3)C2=O)C(N2CCNCC2)C)cc1

InChI:

InChI=1/C22H26N4O2/c1-3-28-18-10-8-17(9-11-18)26-21(16(2)25-14-12-23-13-15-25)24-20-7-5-4-6-19(20)22(26)27/h4-11,16,23H,3,12-15H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.952 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -4.42779	SlogP: 3.0694	Reactive groups: 0

Topological Properties
Globularity: 0.11955	Sterimol/B1: 3.84364	Sterimol/B2: 3.92495	Sterimol/B3: 4.52539
Sterimol/B4: 7.97952	Sterimol/L: 17.2841

Surface and Volume Properties
Accessible surface: 624.476	Positive charged surface: 438.151	Negative charged surface: 186.325	Volume: 372
Hydrophobic surface: 515.151	Hydrophilic surface: 109.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01125922
COMGENEX-ZINC00736964