MMsINC Database Search


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MMsINC code: MMs01020289

Type: Neutral
Formula: C₂₁H₂₇N₅O

SMILES:

O=C(NC(CCc1ccccc1)C)CCC=1C(=Nc2n(nc(n2)C)C=1C)C

InChI:

InChI=1/C21H27N5O/c1-14(10-11-18-8-6-5-7-9-18)22-20(27)13-12-19-15(2)23-21-24-17(4)25-26(21)16(19)3/h5-9,14H,10-13H2,1-4H3,(H,22,27)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5174 kcal/mol

Physical Properties
Molecular Weight: 365.481 g/mol	logS: -3.96634	SlogP: 3.84119	Reactive groups: 0

Topological Properties
Globularity: 0.0565695	Sterimol/B1: 2.57931	Sterimol/B2: 2.58183	Sterimol/B3: 5.56982
Sterimol/B4: 8.05185	Sterimol/L: 19.945

Surface and Volume Properties
Accessible surface: 688.794	Positive charged surface: 426.75	Negative charged surface: 262.044	Volume: 374.375
Hydrophobic surface: 555.166	Hydrophilic surface: 133.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.