MMsINC Database Search


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MMsINC code: MMs01146068

Type: Neutral
Formula: C₂₀H₂₅N₅O

SMILES:

O=C(Nc1cc(ccc1)C)N1Cc2c(nc(nc2N2CCCC2)C)CC1

InChI:

InChI=1/C20H25N5O/c1-14-6-5-7-16(12-14)23-20(26)25-11-8-18-17(13-25)19(22-15(2)21-18)24-9-3-4-10-24/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)=92.8032 kcal/mol

Physical Properties
Molecular Weight: 351.454 g/mol	logS: -3.58701	SlogP: 3.55021	Reactive groups: 0

Topological Properties
Globularity: 0.0584148	Sterimol/B1: 2.79299	Sterimol/B2: 4.6434	Sterimol/B3: 4.88435
Sterimol/B4: 5.81649	Sterimol/L: 17.6947

Surface and Volume Properties
Accessible surface: 638.475	Positive charged surface: 466.931	Negative charged surface: 171.544	Volume: 346.875
Hydrophobic surface: 567.43	Hydrophilic surface: 71.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.