MMsINC Database Search


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MMsINC code: MMs01162704

Type: Neutral
Formula: C₂₁H₂₇N₅O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)Nc1ccccc1OCC)C

InChI:

InChI=1/C21H27N5O3/c1-3-29-19-7-5-4-6-18(19)24-21(27)26-9-8-17-16(14-26)20(23-15(2)22-17)25-10-12-28-13-11-25/h4-7H,3,8-14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.112 kcal/mol

Physical Properties
Molecular Weight: 397.479 g/mol	logS: -3.22978	SlogP: 2.87689	Reactive groups: 0

Topological Properties
Globularity: 0.0585589	Sterimol/B1: 3.48639	Sterimol/B2: 3.51204	Sterimol/B3: 4.06731
Sterimol/B4: 8.61312	Sterimol/L: 16.612

Surface and Volume Properties
Accessible surface: 698.478	Positive charged surface: 534.622	Negative charged surface: 163.856	Volume: 382.875
Hydrophobic surface: 594	Hydrophilic surface: 104.478

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.