MMsINC Database Search


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MMsINC code: MMs02612028

Type: Neutral
Formula: C₂₂H₂₉N₅O₂

SMILES:

O(C)c1cc(NC(=O)N2Cc3c(nc(nc3N3CCCCCC3)C)CC2)ccc1

InChI:

InChI=1/C22H29N5O2/c1-16-23-20-10-13-27(22(28)25-17-8-7-9-18(14-17)29-2)15-19(20)21(24-16)26-11-5-3-4-6-12-26/h7-9,14H,3-6,10-13,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.801 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -3.56701	SlogP: 4.03059	Reactive groups: 0

Topological Properties
Globularity: 0.0848943	Sterimol/B1: 2.56806	Sterimol/B2: 3.87536	Sterimol/B3: 5.55406
Sterimol/B4: 8.57984	Sterimol/L: 17.2812

Surface and Volume Properties
Accessible surface: 677.067	Positive charged surface: 508.88	Negative charged surface: 168.187	Volume: 387.125
Hydrophobic surface: 605.896	Hydrophilic surface: 71.171

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: no related molecules available.