MMsINC Database Search


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MMsINC code: MMs03473992

Type: Neutral
Formula: C₂₂H₂₉N₅O₂

SMILES:

O(C)c1ccccc1Cn1c2ncc(NC(=O)NCC)c(c2nc1CCCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6145 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -5.25128	SlogP: 4.54699	Reactive groups: 0

Topological Properties
Globularity: 0.0603299	Sterimol/B1: 2.3232	Sterimol/B2: 3.94623	Sterimol/B3: 5.66539
Sterimol/B4: 7.84879	Sterimol/L: 19.3077

Surface and Volume Properties
Accessible surface: 677.097	Positive charged surface: 512.27	Negative charged surface: 164.827	Volume: 398.5
Hydrophobic surface: 546.036	Hydrophilic surface: 131.061

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.