MMsINC Database Search


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MMsINC code: MMs00381740

Type: Neutral
Formula: C₂₂H₂₉N₅O₂

SMILES:

O(C)c1ccccc1Cn1c2nc(C)c(NC(=O)NCC)cc2nc1CCCC

InChI:

InChI=1/C22H29N5O2/c1-5-7-12-20-25-18-13-17(26-22(28)23-6-2)15(3)24-21(18)27(20)14-16-10-8-9-11-19(16)29-4/h8-11,13H,5-7,12,14H2,1-4H3,(H2,23,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3505 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -5.4042	SlogP: 4.54699	Reactive groups: 0

Topological Properties
Globularity: 0.0951449	Sterimol/B1: 2.4055	Sterimol/B2: 3.18761	Sterimol/B3: 5.03685
Sterimol/B4: 9.37811	Sterimol/L: 17.9893

Surface and Volume Properties
Accessible surface: 672.809	Positive charged surface: 491.605	Negative charged surface: 181.204	Volume: 398.25
Hydrophobic surface: 533.249	Hydrophilic surface: 139.56

Pharmacophoric Properties
Hydrogen bond donors: 2	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.