MMsINC Database Search


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MMsINC code: MMs01807017

Type: Neutral
Formula: C₂₁H₂₉N₅O

SMILES:

O=C(NCCC(C)C)c1c2nc3c(nc2n(CCCCC)c1N)cccc3

InChI:

InChI=1/C21H29N5O/c1-4-5-8-13-26-19(22)17(21(27)23-12-11-14(2)3)18-20(26)25-16-10-7-6-9-15(16)24-18/h6-7,9-10,14H,4-5,8,11-13,22H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7337 kcal/mol

Physical Properties
Molecular Weight: 367.497 g/mol	logS: -5.84352	SlogP: 4.3992	Reactive groups: 0

Topological Properties
Globularity: 0.0755038	Sterimol/B1: 2.22223	Sterimol/B2: 2.77168	Sterimol/B3: 5.47453
Sterimol/B4: 11.8768	Sterimol/L: 18.1265

Surface and Volume Properties
Accessible surface: 707.311	Positive charged surface: 491.479	Negative charged surface: 215.833	Volume: 378.875
Hydrophobic surface: 519.676	Hydrophilic surface: 187.635

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.