MMsINC Database Search


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MMsINC code: MMs01816725

Type: Neutral
Formula: C₂₀H₂₅N₅O

SMILES:

O=C(NC1CCCC1)c1c2nc3c(nc2n(CCCC)c1N)cccc3

InChI:

InChI=1/C20H25N5O/c1-2-3-12-25-18(21)16(20(26)22-13-8-4-5-9-13)17-19(25)24-15-11-7-6-10-14(15)23-17/h6-7,10-11,13H,2-5,8-9,12,21H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2108 kcal/mol

Physical Properties
Molecular Weight: 351.454 g/mol	logS: -4.7248	SlogP: 3.9056	Reactive groups: 0

Topological Properties
Globularity: 0.0969982	Sterimol/B1: 2.18659	Sterimol/B2: 2.21974	Sterimol/B3: 5.87735
Sterimol/B4: 11.1804	Sterimol/L: 15.6296

Surface and Volume Properties
Accessible surface: 649.233	Positive charged surface: 450.851	Negative charged surface: 198.383	Volume: 350
Hydrophobic surface: 509.142	Hydrophilic surface: 140.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.