MMsINC Database Search


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MMsINC code: MMs01860749

Type: Neutral
Formula: C₂₀H₂₇N₅O₃

SMILES:

O(CCCNC(=O)c1c2nc3c(nc2n(CCCOC)c1N)cccc3)CC

InChI:

InChI=1/C20H27N5O3/c1-3-28-13-6-10-22-20(26)16-17-19(25(18(16)21)11-7-12-27-2)24-15-9-5-4-8-14(15)23-17/h4-5,8-9H,3,6-7,10-13,21H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8648 kcal/mol

Physical Properties
Molecular Weight: 385.468 g/mol	logS: -3.74071	SlogP: 2.626	Reactive groups: 0

Topological Properties
Globularity: 0.0726501	Sterimol/B1: 2.28733	Sterimol/B2: 5.535	Sterimol/B3: 6.43529
Sterimol/B4: 9.34806	Sterimol/L: 19.7063

Surface and Volume Properties
Accessible surface: 736.57	Positive charged surface: 552.181	Negative charged surface: 184.389	Volume: 380.125
Hydrophobic surface: 571.149	Hydrophilic surface: 165.421

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.