MMsINC Database Search


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MMsINC code: MMs03012798

Type: Neutral
Formula: C₂₂H₂₅N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1cc(n(c1C)-c1ccccc1C)C

InChI:

InChI=1/C22H25N5O/c1-16-7-4-5-8-20(16)27-17(2)15-19(18(27)3)21(28)25-11-13-26(14-12-25)22-23-9-6-10-24-22/h4-10,15H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.703 kcal/mol

Physical Properties
Molecular Weight: 375.476 g/mol	logS: -3.74855	SlogP: 3.15496	Reactive groups: 0

Topological Properties
Globularity: 0.0971608	Sterimol/B1: 2.80018	Sterimol/B2: 3.54678	Sterimol/B3: 5.60578
Sterimol/B4: 6.92341	Sterimol/L: 18.7616

Surface and Volume Properties
Accessible surface: 650.97	Positive charged surface: 470.442	Negative charged surface: 180.528	Volume: 377.5
Hydrophobic surface: 590.206	Hydrophilic surface: 60.764

Pharmacophoric Properties
Hydrogen bond donors: 0	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.