MMsINC Database Search


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MMsINC code: MMs02614376

Type: Neutral
Formula: C₂₂H₂₅N₅O

SMILES:

O1CCN(CC1)CCCNc1nc(nc(c1)-c1ncccc1)-c1ccccc1

InChI:

InChI=1/C22H25N5O/c1-2-7-18(8-3-1)22-25-20(19-9-4-5-10-23-19)17-21(26-22)24-11-6-12-27-13-15-28-16-14-27/h1-5,7-10,17H,6,11-16H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1429 kcal/mol

Physical Properties
Molecular Weight: 375.476 g/mol	logS: -4.5781	SlogP: 3.3398	Reactive groups: 0

Topological Properties
Globularity: 0.0168007	Sterimol/B1: 2.88878	Sterimol/B2: 2.92451	Sterimol/B3: 3.34679
Sterimol/B4: 11.8262	Sterimol/L: 19.0081

Surface and Volume Properties
Accessible surface: 691.545	Positive charged surface: 492.391	Negative charged surface: 193.618	Volume: 377.5
Hydrophobic surface: 605.432	Hydrophilic surface: 86.113

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

MMs02614377
PEAKDALE-ZINC01738277