MMsINC Database Search


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MMsINC code: MMs01128783

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O(C)c1cc(NC(=O)N2Cc3c(nc(nc3N3CCCC3)C)CC2)ccc1

InChI:

InChI=1/C20H25N5O2/c1-14-21-18-8-11-25(13-17(18)19(22-14)24-9-3-4-10-24)20(26)23-15-6-5-7-16(12-15)27-2/h5-7,12H,3-4,8-11,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7593 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -3.16347	SlogP: 3.25039	Reactive groups: 0

Topological Properties
Globularity: 0.0553811	Sterimol/B1: 2.57272	Sterimol/B2: 4.11968	Sterimol/B3: 5.09537
Sterimol/B4: 7.33898	Sterimol/L: 17.3423

Surface and Volume Properties
Accessible surface: 656.696	Positive charged surface: 499.181	Negative charged surface: 157.514	Volume: 357.5
Hydrophobic surface: 577.302	Hydrophilic surface: 79.394

Pharmacophoric Properties
Hydrogen bond donors: 1	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.