MMsINC Database Search


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MMsINC code: MMs01165389

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O(C)c1ccccc1C(=O)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1

InChI:

InChI=1/C22H28N4O2/c1-15-8-11-25(12-9-15)21-18-14-26(13-10-19(18)23-16(2)24-21)22(27)17-6-4-5-7-20(17)28-3/h4-7,15H,8-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.842 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -3.98328	SlogP: 3.49479	Reactive groups: 0

Topological Properties
Globularity: 0.215392	Sterimol/B1: 2.48683	Sterimol/B2: 2.53868	Sterimol/B3: 6.0295
Sterimol/B4: 10.5814	Sterimol/L: 13.9091

Surface and Volume Properties
Accessible surface: 639.64	Positive charged surface: 489.882	Negative charged surface: 149.758	Volume: 379.375
Hydrophobic surface: 552.965	Hydrophilic surface: 86.675

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: no related molecules available.