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MMsINC code: MMs00325220

Type: Neutral
Formula: C₂₂H₂₈N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)N1CCN(CC1)Cc1ccccc1C)C

InChI:

InChI=1/C22H28N6O2/c1-15(2)13-28-18-19(25(4)22(30)24-20(18)29)23-21(28)27-11-9-26(10-12-27)14-17-8-6-5-7-16(17)3/h5-8H,1,9-14H2,2-4H3,(H,24,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4193 kcal/mol

Physical Properties
Molecular Weight: 408.506 g/mol	logS: -4.1252	SlogP: 2.92222	Reactive groups: 0

Topological Properties
Globularity: 0.100551	Sterimol/B1: 3.45796	Sterimol/B2: 3.89286	Sterimol/B3: 4.95477
Sterimol/B4: 7.89161	Sterimol/L: 16.7813

Surface and Volume Properties
Accessible surface: 667.495	Positive charged surface: 471.565	Negative charged surface: 195.929	Volume: 398
Hydrophobic surface: 490.306	Hydrophilic surface: 177.189

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

MMs00325221
ASINEX-ZINC04316475