MMsINC Database Search


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MMsINC code: MMs01128779

Type: Neutral
Formula: C₂₀H₂₅N₅O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)Nc1cc(OC)ccc1)C

InChI:

InChI=1/C20H25N5O3/c1-14-21-18-6-7-25(20(26)23-15-4-3-5-16(12-15)27-2)13-17(18)19(22-14)24-8-10-28-11-9-24/h3-5,12H,6-11,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.619 kcal/mol

Physical Properties
Molecular Weight: 383.452 g/mol	logS: -2.90257	SlogP: 2.48679	Reactive groups: 0

Topological Properties
Globularity: 0.0675074	Sterimol/B1: 2.57139	Sterimol/B2: 4.11974	Sterimol/B3: 5.20695
Sterimol/B4: 7.59926	Sterimol/L: 17.3965

Surface and Volume Properties
Accessible surface: 660.935	Positive charged surface: 512.466	Negative charged surface: 148.469	Volume: 365.125
Hydrophobic surface: 571.863	Hydrophilic surface: 89.072

Pharmacophoric Properties
Hydrogen bond donors: 1	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.