MMsINC Database Search


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MMsINC code: MMs01158363

Type: Neutral
Formula: C₂₂H₂₈N₄O₃

SMILES:

O1C(CN(CC1C)c1nc(nc2c1CN(CC2)C(=O)c1ccccc1OC)C)C

InChI:

InChI=1/C22H28N4O3/c1-14-11-26(12-15(2)29-14)21-18-13-25(10-9-19(18)23-16(3)24-21)22(27)17-7-5-6-8-20(17)28-4/h5-8,14-15H,9-13H2,1-4H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.671 kcal/mol

Physical Properties
Molecular Weight: 396.491 g/mol	logS: -3.65981	SlogP: 2.87209	Reactive groups: 0

Topological Properties
Globularity: 0.234384	Sterimol/B1: 2.48352	Sterimol/B2: 2.51041	Sterimol/B3: 6.29956
Sterimol/B4: 9.58177	Sterimol/L: 14.5483

Surface and Volume Properties
Accessible surface: 636.774	Positive charged surface: 486.493	Negative charged surface: 150.281	Volume: 386.375
Hydrophobic surface: 532.672	Hydrophilic surface: 104.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.