MMsINC Database Search


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MMsINC code: MMs01165796

Type: Neutral
Formula: C₂₂H₂₉N₅O₂

SMILES:

O(CC(=O)N1Cc2c(nc(nc2N2CCN(CC2)CC)C)CC1)c1ccccc1

InChI:

InChI=1/C22H29N5O2/c1-3-25-11-13-26(14-12-25)22-19-15-27(10-9-20(19)23-17(2)24-22)21(28)16-29-18-7-5-4-6-8-18/h4-8H,3,9-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.047 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -3.11429	SlogP: 2.15699	Reactive groups: 0

Topological Properties
Globularity: 0.0500426	Sterimol/B1: 2.40862	Sterimol/B2: 3.01172	Sterimol/B3: 4.50889
Sterimol/B4: 10.2473	Sterimol/L: 19.8763

Surface and Volume Properties
Accessible surface: 706.823	Positive charged surface: 516.883	Negative charged surface: 189.94	Volume: 392.5
Hydrophobic surface: 603.442	Hydrophilic surface: 103.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs01165797
COMGENEX-ZINC04880456