MMsINC Database Search


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MMsINC code: MMs03809059

Type: Neutral
Formula: C₂₂H₂₅N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1N1CCCC1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C22H25N5O/c28-22(19-16-17-6-1-2-7-18(17)24-19)27-14-12-26(13-15-27)21-20(8-5-9-23-21)25-10-3-4-11-25/h1-2,5-9,16,24H,3-4,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=220.269 kcal/mol

Physical Properties
Molecular Weight: 375.476 g/mol	logS: -3.27134	SlogP: 3.1255	Reactive groups: 0

Topological Properties
Globularity: 0.0766934	Sterimol/B1: 2.60891	Sterimol/B2: 4.16301	Sterimol/B3: 4.83985
Sterimol/B4: 6.94462	Sterimol/L: 16.8614

Surface and Volume Properties
Accessible surface: 644.96	Positive charged surface: 455.351	Negative charged surface: 183.658	Volume: 367
Hydrophobic surface: 565.941	Hydrophilic surface: 79.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.