MMsINC Database Search


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MMsINC code: MMs02615413

Type: Neutral
Formula: C₂₁H₂₇N₅O₃

SMILES:

O1CCN(CC1)c1nc(nc(c1)C(=O)NCCc1ccccc1)N1CCOCC1

InChI:

InChI=1/C21H27N5O3/c27-20(22-7-6-17-4-2-1-3-5-17)18-16-19(25-8-12-28-13-9-25)24-21(23-18)26-10-14-29-15-11-26/h1-5,16H,6-15H2,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.278 kcal/mol

Physical Properties
Molecular Weight: 397.479 g/mol	logS: -3.76694	SlogP: 1.12227	Reactive groups: 0

Topological Properties
Globularity: 0.043071	Sterimol/B1: 3.60763	Sterimol/B2: 3.73636	Sterimol/B3: 4.78167
Sterimol/B4: 7.94774	Sterimol/L: 19.5934

Surface and Volume Properties
Accessible surface: 703.258	Positive charged surface: 536.676	Negative charged surface: 166.582	Volume: 383.875
Hydrophobic surface: 584.333	Hydrophilic surface: 118.925

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.