MMsINC Database Search


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MMsINC code: MMs01143142

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O(CC(=O)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1)c1ccccc1

InChI:

InChI=1/C22H28N4O2/c1-16-8-11-25(12-9-16)22-19-14-26(13-10-20(19)23-17(2)24-22)21(27)15-28-18-6-4-3-5-7-18/h3-7,16H,8-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7978 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -4.00972	SlogP: 3.25139	Reactive groups: 0

Topological Properties
Globularity: 0.0503535	Sterimol/B1: 2.39663	Sterimol/B2: 2.57256	Sterimol/B3: 4.87423
Sterimol/B4: 10.0827	Sterimol/L: 18.937

Surface and Volume Properties
Accessible surface: 682.442	Positive charged surface: 481.226	Negative charged surface: 201.216	Volume: 379
Hydrophobic surface: 584.023	Hydrophilic surface: 98.419

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.